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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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/BAG1-1e3164d5/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BAG1-1e3164d5/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: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -363.489022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.489022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.660184 (E_RNA) where: Base-Base interactions energy: -261.486 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.533 local terms energy: -112.345846 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -21.670 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 6.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.705 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -319.759106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.759106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.297748 (E_RNA) where: Base-Base interactions energy: -209.187 where: short stacking energy: -75.025 Base-Backbone interact. energy: 1.284 local terms energy: -122.394432 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -18.873 Dist. restrs. and SS energy: 10.539 (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: 3 Temperature: 1.250000 Total energy: -274.696438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.696438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.191272 (E_RNA) where: Base-Base interactions energy: -195.398 where: short stacking energy: -79.292 Base-Backbone interact. energy: -0.262 local terms energy: -95.531801 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -20.630 Dist. restrs. and SS energy: 16.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -269.660550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.660550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.392952 (E_RNA) where: Base-Base interactions energy: -198.293 where: short stacking energy: -73.887 Base-Backbone interact. energy: -0.412 local terms energy: -97.611082 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -9.587 tors. eta vs tors. theta energy: -15.513 Dist. restrs. and SS energy: 25.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.923 (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: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -411.136130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.136130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.120730 (E_RNA) where: Base-Base interactions energy: -303.764 where: short stacking energy: -113.637 Base-Backbone interact. energy: -0.274 local terms energy: -110.284131 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -384.342027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.342027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.166745 (E_RNA) where: Base-Base interactions energy: -284.203 where: short stacking energy: -104.634 Base-Backbone interact. energy: -0.304 local terms energy: -107.743730 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -16.315 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 7.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -382.883746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.883746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.024917 (E_RNA) where: Base-Base interactions energy: -279.948 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.052 local terms energy: -106.024441 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -17.621 Dist. restrs. and SS energy: 3.141 (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: 4 Temperature: 1.250000 Total energy: -309.458308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.458308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.422227 (E_RNA) where: Base-Base interactions energy: -235.501 where: short stacking energy: -89.440 Base-Backbone interact. energy: 2.433 local terms energy: -89.353781 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -12.935 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 12.964 (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: 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: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -335.660473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.660473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.883320 (E_RNA) where: Base-Base interactions energy: -247.864 where: short stacking energy: -95.688 Base-Backbone interact. energy: -0.477 local terms energy: -103.542446 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -26.777 Dist. restrs. and SS energy: 16.223 (S_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: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -469.269956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.269956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.133717 (E_RNA) where: Base-Base interactions energy: -344.359 where: short stacking energy: -123.951 Base-Backbone interact. energy: -0.109 local terms energy: -126.665565 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -34.534 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -389.665106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.665106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.445362 (E_RNA) where: Base-Base interactions energy: -277.151 where: short stacking energy: -98.163 Base-Backbone interact. energy: -0.067 local terms energy: -117.227084 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -23.805 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -403.899522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.899522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.716295 (E_RNA) where: Base-Base interactions energy: -299.422 where: short stacking energy: -110.510 Base-Backbone interact. energy: -0.585 local terms energy: -112.378987 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -6.893 tors. eta vs tors. theta energy: -29.650 Dist. restrs. and SS energy: 7.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.669 (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: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -344.473294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.473294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.286672 (E_RNA) where: Base-Base interactions energy: -257.309 where: short stacking energy: -108.273 Base-Backbone interact. energy: 0.491 local terms energy: -104.468226 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -29.972 flat angles C4'-P-C4' energy: -13.465 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -24.254 Dist. restrs. and SS energy: 16.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -355.472101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.472101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.709253 (E_RNA) where: Base-Base interactions energy: -264.768 where: short stacking energy: -94.358 Base-Backbone interact. energy: 2.937 local terms energy: -101.878233 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -28.281 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: 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -498.068387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.068387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.276637 (E_RNA) where: Base-Base interactions energy: -367.574 where: short stacking energy: -138.358 Base-Backbone interact. energy: -0.140 local terms energy: -130.809799 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -36.981 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -347.959176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.959176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.984763 (E_RNA) where: Base-Base interactions energy: -250.358 where: short stacking energy: -91.172 Base-Backbone interact. energy: -1.088 local terms energy: -104.538853 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -25.736 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -406.276120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.276120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.221755 (E_RNA) where: Base-Base interactions energy: -293.164 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.700 local terms energy: -117.357289 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -25.308 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -398.336125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.336125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.627151 (E_RNA) where: Base-Base interactions energy: -285.854 where: short stacking energy: -113.459 Base-Backbone interact. energy: -0.391 local terms energy: -122.382028 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -32.266 Dist. restrs. and SS energy: 10.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -396.476375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.476375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.193925 (E_RNA) where: Base-Base interactions energy: -280.202 where: short stacking energy: -102.441 Base-Backbone interact. energy: -0.993 local terms energy: -122.146906 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 6.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -326.497658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.497658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.287102 (E_RNA) where: Base-Base interactions energy: -229.249 where: short stacking energy: -83.620 Base-Backbone interact. energy: -1.086 local terms energy: -107.951689 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 11.789 (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: 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: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -505.569037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.569037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.734961 (E_RNA) where: Base-Base interactions energy: -364.373 where: short stacking energy: -134.509 Base-Backbone interact. energy: -0.060 local terms energy: -144.302392 where: bonds (distance) C4'-P energy: -27.651 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -37.353 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: 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -432.461073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.461073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.972494 (E_RNA) where: Base-Base interactions energy: -308.516 where: short stacking energy: -106.833 Base-Backbone interact. energy: -0.094 local terms energy: -128.362711 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -27.321 Dist. restrs. and SS energy: 4.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -406.861124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.861124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.069895 (E_RNA) where: Base-Base interactions energy: -291.994 where: short stacking energy: -103.648 Base-Backbone interact. energy: -0.125 local terms energy: -119.951675 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -27.705 Dist. restrs. and SS energy: 5.209 (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: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -365.171870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.171870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.765752 (E_RNA) where: Base-Base interactions energy: -267.122 where: short stacking energy: -99.591 Base-Backbone interact. energy: -0.095 local terms energy: -107.918689 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -25.978 Dist. restrs. and SS energy: 5.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -320.878188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.878188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.720918 (E_RNA) where: Base-Base interactions energy: -250.444 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.164 local terms energy: -81.112547 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -19.541 Dist. restrs. and SS energy: 10.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -511.811776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.811776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.324392 (E_RNA) where: Base-Base interactions energy: -371.702 where: short stacking energy: -142.705 Base-Backbone interact. energy: -0.252 local terms energy: -142.099078 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (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: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -449.047170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.047170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.275303 (E_RNA) where: Base-Base interactions energy: -331.752 where: short stacking energy: -113.799 Base-Backbone interact. energy: -0.050 local terms energy: -120.473471 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 3.228 (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: 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: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -419.618618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.618618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.230489 (E_RNA) where: Base-Base interactions energy: -301.407 where: short stacking energy: -110.768 Base-Backbone interact. energy: 0.703 local terms energy: -125.526174 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -27.814 Dist. restrs. and SS energy: 6.612 (S_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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -386.690251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.690251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.906435 (E_RNA) where: Base-Base interactions energy: -272.561 where: short stacking energy: -110.358 Base-Backbone interact. energy: -0.068 local terms energy: -122.277328 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 8.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -362.715128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.715128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.508663 (E_RNA) where: Base-Base interactions energy: -275.010 where: short stacking energy: -95.875 Base-Backbone interact. energy: 0.543 local terms energy: -94.042125 where: bonds (distance) C4'-P energy: -10.212 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -7.751 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 5.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -519.421023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.421023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038687 (E_RNA) where: Base-Base interactions energy: -379.085 where: short stacking energy: -143.127 Base-Backbone interact. energy: -0.482 local terms energy: -143.743047 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 3.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -437.445719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.445719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.510335 (E_RNA) where: Base-Base interactions energy: -309.795 where: short stacking energy: -110.078 Base-Backbone interact. energy: -0.274 local terms energy: -130.441489 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -25.658 Dist. restrs. and SS energy: 3.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -427.306838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.306838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.987845 (E_RNA) where: Base-Base interactions energy: -308.262 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.051 local terms energy: -129.674164 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 10.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -366.913717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.913717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.445584 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -96.508 Base-Backbone interact. energy: -0.416 local terms energy: -110.925909 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -21.763 Dist. restrs. and SS energy: 8.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -410.750164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.750164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.908788 (E_RNA) where: Base-Base interactions energy: -295.738 where: short stacking energy: -106.256 Base-Backbone interact. energy: -0.410 local terms energy: -118.761061 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -29.421 Dist. restrs. and SS energy: 4.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -361.919646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.919646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.295093 (E_RNA) where: Base-Base interactions energy: -279.388 where: short stacking energy: -113.369 Base-Backbone interact. energy: 1.071 local terms energy: -93.978424 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -7.077 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 10.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 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: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -507.615742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.615742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.268733 (E_RNA) where: Base-Base interactions energy: -378.950 where: short stacking energy: -144.332 Base-Backbone interact. energy: -0.090 local terms energy: -130.228477 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -33.538 Dist. restrs. and SS energy: 1.653 (S_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: 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: 7 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -443.940573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.940573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.018823 (E_RNA) where: Base-Base interactions energy: -312.998 where: short stacking energy: -113.245 Base-Backbone interact. energy: -0.061 local terms energy: -136.959568 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 6.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -446.023964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.023964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.128988 (E_RNA) where: Base-Base interactions energy: -319.176 where: short stacking energy: -128.047 Base-Backbone interact. energy: 3.349 local terms energy: -133.301571 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 3.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -425.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.350639 (E_RNA) where: Base-Base interactions energy: -297.017 where: short stacking energy: -112.831 Base-Backbone interact. energy: -0.069 local terms energy: -132.265332 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -27.977 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -365.145049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.145049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.549392 (E_RNA) where: Base-Base interactions energy: -261.651 where: short stacking energy: -100.689 Base-Backbone interact. energy: -0.135 local terms energy: -109.762801 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -33.097 Dist. restrs. and SS energy: 6.404 (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: 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: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -507.426559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.426559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.022405 (E_RNA) where: Base-Base interactions energy: -370.205 where: short stacking energy: -143.329 Base-Backbone interact. energy: -0.342 local terms energy: -137.474935 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -43.191 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: 3, replica: 10 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -492.832080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.832080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.174807 (E_RNA) where: Base-Base interactions energy: -368.314 where: short stacking energy: -143.311 Base-Backbone interact. energy: -0.623 local terms energy: -126.286853 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 2.343 (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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -455.938920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.938920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.491502 (E_RNA) where: Base-Base interactions energy: -320.412 where: short stacking energy: -129.519 Base-Backbone interact. energy: 0.141 local terms energy: -141.220987 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 5.553 (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: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -434.502666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.502666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.992923 (E_RNA) where: Base-Base interactions energy: -316.892 where: short stacking energy: -114.057 Base-Backbone interact. energy: 0.426 local terms energy: -123.526994 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -24.032 tors. eta vs tors. theta energy: -23.776 Dist. restrs. and SS energy: 5.490 (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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -446.211987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.211987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.461156 (E_RNA) where: Base-Base interactions energy: -324.499 where: short stacking energy: -115.088 Base-Backbone interact. energy: 0.773 local terms energy: -124.735238 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -34.384 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: 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: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -365.744597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.744597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.946542 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -102.229 Base-Backbone interact. energy: 2.462 local terms energy: -111.472727 where: bonds (distance) C4'-P energy: -16.577 bonds (distance) P-C4' energy: -31.941 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 8.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -522.733049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.733049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.510070 (E_RNA) where: Base-Base interactions energy: -380.844 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.246 local terms energy: -143.677537 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -41.511 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (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: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -492.036360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.036360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.767083 (E_RNA) where: Base-Base interactions energy: -346.300 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.929 local terms energy: -154.538267 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 9.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -452.050977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.050977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.855790 (E_RNA) where: Base-Base interactions energy: -311.202 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.097 local terms energy: -145.319979 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.321 Dist. restrs. and SS energy: 3.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -446.064014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.064014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.171097 (E_RNA) where: Base-Base interactions energy: -328.802 where: short stacking energy: -127.695 Base-Backbone interact. energy: -0.332 local terms energy: -126.037197 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 9.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -418.279360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.279360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.813695 (E_RNA) where: Base-Base interactions energy: -301.396 where: short stacking energy: -110.511 Base-Backbone interact. energy: 0.562 local terms energy: -120.979764 where: bonds (distance) C4'-P energy: -12.706 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -33.784 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -29.397 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: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -453.386204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.386204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.811194 (E_RNA) where: Base-Base interactions energy: -329.269 where: short stacking energy: -118.192 Base-Backbone interact. energy: -0.249 local terms energy: -126.293172 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -37.152 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: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -418.139014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.139014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.743913 (E_RNA) where: Base-Base interactions energy: -296.993 where: short stacking energy: -114.920 Base-Backbone interact. energy: -0.210 local terms energy: -125.633453 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -30.351 Dist. restrs. and SS energy: 4.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -408.670007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.670007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.641280 (E_RNA) where: Base-Base interactions energy: -294.256 where: short stacking energy: -110.794 Base-Backbone interact. energy: -0.150 local terms energy: -122.234878 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 7.971 (S_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: 6 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -534.222876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.222876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.086697 (E_RNA) where: Base-Base interactions energy: -383.630 where: short stacking energy: -153.556 Base-Backbone interact. energy: -0.129 local terms energy: -152.934943 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -493.572321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.572321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.567010 (E_RNA) where: Base-Base interactions energy: -359.166 where: short stacking energy: -132.601 Base-Backbone interact. energy: 0.493 local terms energy: -136.893556 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -493.828744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.828744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.791237 (E_RNA) where: Base-Base interactions energy: -348.285 where: short stacking energy: -138.501 Base-Backbone interact. energy: -0.457 local terms energy: -151.721697 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 4.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.673 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -457.826409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.826409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.152117 (E_RNA) where: Base-Base interactions energy: -331.556 where: short stacking energy: -116.768 Base-Backbone interact. energy: -0.382 local terms energy: -133.214252 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -27.136 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 7.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -433.977142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.977142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.104083 (E_RNA) where: Base-Base interactions energy: -315.277 where: short stacking energy: -108.307 Base-Backbone interact. energy: 6.959 local terms energy: -129.785604 where: bonds (distance) C4'-P energy: -27.816 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -22.149 tors. eta vs tors. theta energy: -26.403 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: 6, replica: 2 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -499.332548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.332548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.243190 (E_RNA) where: Base-Base interactions energy: -371.027 where: short stacking energy: -136.077 Base-Backbone interact. energy: -0.342 local terms energy: -129.873741 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -39.404 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: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -407.481239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.481239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.710560 (E_RNA) where: Base-Base interactions energy: -298.728 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.636 local terms energy: -117.346528 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.907 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 9.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -435.194523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.194523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.284808 (E_RNA) where: Base-Base interactions energy: -306.569 where: short stacking energy: -121.527 Base-Backbone interact. energy: 1.155 local terms energy: -133.870177 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -29.244 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -33.303 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -404.697607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.697607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.977263 (E_RNA) where: Base-Base interactions energy: -292.930 where: short stacking energy: -124.345 Base-Backbone interact. energy: -1.015 local terms energy: -123.032271 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -29.487 Dist. restrs. and SS energy: 12.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -366.335549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.335549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.611087 (E_RNA) where: Base-Base interactions energy: -280.764 where: short stacking energy: -101.554 Base-Backbone interact. energy: -0.018 local terms energy: -96.829282 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -15.527 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 11.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -500.875443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.875443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.273307 (E_RNA) where: Base-Base interactions energy: -365.604 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.064 local terms energy: -138.605419 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 3.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -551.763328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.763328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.886989 (E_RNA) where: Base-Base interactions energy: -389.072 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.123 local terms energy: -165.093582 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -33.515 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -45.962 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -505.928162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.928162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.205775 (E_RNA) where: Base-Base interactions energy: -363.474 where: short stacking energy: -138.936 Base-Backbone interact. energy: 2.086 local terms energy: -152.112293 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -40.468 Dist. restrs. and SS energy: 7.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -460.147341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.147341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.947114 (E_RNA) where: Base-Base interactions energy: -333.506 where: short stacking energy: -128.729 Base-Backbone interact. energy: -0.035 local terms energy: -137.406097 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -40.334 Dist. restrs. and SS energy: 10.800 (S_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: 14 Temperature: 1.100000 Total energy: -488.495445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.495445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.889998 (E_RNA) where: Base-Base interactions energy: -354.758 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.194 local terms energy: -137.938236 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 4.395 (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: 4 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -440.923445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.923445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.967966 (E_RNA) where: Base-Base interactions energy: -320.144 where: short stacking energy: -125.648 Base-Backbone interact. energy: -0.715 local terms energy: -125.108971 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 5.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -439.728692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.728692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.170022 (E_RNA) where: Base-Base interactions energy: -314.449 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.116 local terms energy: -126.604916 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -33.378 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: 8, replica: 7 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -384.006357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.006357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.587952 (E_RNA) where: Base-Base interactions energy: -277.492 where: short stacking energy: -112.884 Base-Backbone interact. energy: -0.337 local terms energy: -113.759600 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 7.582 (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: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -407.758697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.758697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.428320 (E_RNA) where: Base-Base interactions energy: -293.791 where: short stacking energy: -115.015 Base-Backbone interact. energy: -0.253 local terms energy: -120.385151 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 6.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -362.461262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.461262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.078308 (E_RNA) where: Base-Base interactions energy: -270.167 where: short stacking energy: -96.235 Base-Backbone interact. energy: 1.115 local terms energy: -101.629499 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 6.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -491.003410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.003410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.615732 (E_RNA) where: Base-Base interactions energy: -356.796 where: short stacking energy: -131.871 Base-Backbone interact. energy: 0.102 local terms energy: -139.466495 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -29.054 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -550.640508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.640508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.016411 (E_RNA) where: Base-Base interactions energy: -400.468 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.080 local terms energy: -150.469172 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -46.798 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: 15 Temperature: 1.000000 Total energy: -500.737984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.737984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.396915 (E_RNA) where: Base-Base interactions energy: -360.751 where: short stacking energy: -140.095 Base-Backbone interact. energy: -0.292 local terms energy: -143.370286 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -41.967 Dist. restrs. and SS energy: 3.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -490.204874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.204874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.140253 (E_RNA) where: Base-Base interactions energy: -365.646 where: short stacking energy: -129.499 Base-Backbone interact. energy: -0.266 local terms energy: -126.271104 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -468.856638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.856638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.494920 (E_RNA) where: Base-Base interactions energy: -332.632 where: short stacking energy: -128.321 Base-Backbone interact. energy: -0.287 local terms energy: -142.576155 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 6.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -439.790174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.790174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.908333 (E_RNA) where: Base-Base interactions energy: -306.196 where: short stacking energy: -94.493 Base-Backbone interact. energy: 1.281 local terms energy: -135.992688 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -32.854 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -418.799065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.799065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.959859 (E_RNA) where: Base-Base interactions energy: -295.385 where: short stacking energy: -108.880 Base-Backbone interact. energy: 0.932 local terms energy: -129.523746 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 5.161 (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: 3 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -423.965424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.965424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.443587 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -113.906 Base-Backbone interact. energy: -0.386 local terms energy: -120.046017 where: bonds (distance) C4'-P energy: -26.699 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.229 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: 9, replica: 7 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -368.569735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.569735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.370014 (E_RNA) where: Base-Base interactions energy: -269.753 where: short stacking energy: -106.794 Base-Backbone interact. energy: 0.715 local terms energy: -106.331726 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -25.353 flat angles P-C4'-P energy: -12.856 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 6.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -557.067975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.067975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.622866 (E_RNA) where: Base-Base interactions energy: -397.170 where: short stacking energy: -155.998 Base-Backbone interact. energy: -0.238 local terms energy: -160.214206 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -31.039 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -46.801 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -482.388317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.388317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.430894 (E_RNA) where: Base-Base interactions energy: -363.642 where: short stacking energy: -141.511 Base-Backbone interact. energy: -0.450 local terms energy: -121.339134 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -27.600 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -32.231 Dist. restrs. and SS energy: 3.043 (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: 16 Temperature: 1.000000 Total energy: -509.297010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.297010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.780749 (E_RNA) where: Base-Base interactions energy: -367.020 where: short stacking energy: -138.380 Base-Backbone interact. energy: -0.800 local terms energy: -145.856647 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -39.129 Dist. restrs. and SS energy: 3.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -480.565111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.565111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.925469 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -138.699 Base-Backbone interact. energy: -2.781 local terms energy: -141.245118 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -29.461 flat angles P-C4'-P energy: -22.967 tors. eta vs tors. theta energy: -38.273 Dist. restrs. and SS energy: 9.360 (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: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -483.104827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.104827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736265 (E_RNA) where: Base-Base interactions energy: -343.042 where: short stacking energy: -127.497 Base-Backbone interact. energy: 0.359 local terms energy: -142.053341 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -36.410 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -459.569878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.569878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.526386 (E_RNA) where: Base-Base interactions energy: -345.901 where: short stacking energy: -130.440 Base-Backbone interact. energy: 0.611 local terms energy: -120.236394 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -41.100 Dist. restrs. and SS energy: 5.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -439.343688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.343688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.382511 (E_RNA) where: Base-Base interactions energy: -321.712 where: short stacking energy: -115.933 Base-Backbone interact. energy: -0.291 local terms energy: -121.380204 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -30.250 Dist. restrs. and SS energy: 4.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -401.766062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.766062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.730385 (E_RNA) where: Base-Base interactions energy: -284.068 where: short stacking energy: -104.433 Base-Backbone interact. energy: -0.585 local terms energy: -122.121492 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -29.066 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -369.217496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.217496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.860199 (E_RNA) where: Base-Base interactions energy: -273.029 where: short stacking energy: -97.846 Base-Backbone interact. energy: 1.579 local terms energy: -105.409822 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -20.562 Dist. restrs. and SS energy: 7.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: -555.448992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.448992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827339 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -157.825 Base-Backbone interact. energy: -0.250 local terms energy: -150.883395 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -44.839 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -522.174799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.796828 (E_RNA) where: Base-Base interactions energy: -375.608 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.076 local terms energy: -149.448405 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 2.622 (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: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -475.911335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.911335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.374452 (E_RNA) where: Base-Base interactions energy: -345.962 where: short stacking energy: -116.420 Base-Backbone interact. energy: -0.008 local terms energy: -132.513201 where: bonds (distance) C4'-P energy: -31.165 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -502.212100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.212100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.795735 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -137.656 Base-Backbone interact. energy: -0.465 local terms energy: -140.392837 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.487 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: 5, replica: 10 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -469.662082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.662082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.346538 (E_RNA) where: Base-Base interactions energy: -349.863 where: short stacking energy: -136.786 Base-Backbone interact. energy: -0.458 local terms energy: -131.025978 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -37.216 Dist. restrs. and SS energy: 11.684 (S_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: 17 Temperature: 1.150000 Total energy: -486.785125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.785125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.185215 (E_RNA) where: Base-Base interactions energy: -343.450 where: short stacking energy: -123.684 Base-Backbone interact. energy: -0.080 local terms energy: -144.655948 where: bonds (distance) C4'-P energy: -26.662 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -36.417 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -478.663265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.663265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.731163 (E_RNA) where: Base-Base interactions energy: -353.926 where: short stacking energy: -131.558 Base-Backbone interact. energy: -1.131 local terms energy: -126.674382 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 3.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -370.696228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.696228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.527104 (E_RNA) where: Base-Base interactions energy: -262.789 where: short stacking energy: -89.193 Base-Backbone interact. energy: 0.245 local terms energy: -110.983383 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -383.599713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.599713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.278019 (E_RNA) where: Base-Base interactions energy: -279.223 where: short stacking energy: -106.182 Base-Backbone interact. energy: -0.667 local terms energy: -111.387962 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 7.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -555.478204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.478204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.545544 (E_RNA) where: Base-Base interactions energy: -406.305 where: short stacking energy: -157.447 Base-Backbone interact. energy: -0.124 local terms energy: -149.116918 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -44.719 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: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -543.616875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.616875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.963694 (E_RNA) where: Base-Base interactions energy: -385.117 where: short stacking energy: -140.362 Base-Backbone interact. energy: -0.077 local terms energy: -158.769866 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -40.257 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: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -504.386104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.386104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.499182 (E_RNA) where: Base-Base interactions energy: -361.401 where: short stacking energy: -132.315 Base-Backbone interact. energy: 0.756 local terms energy: -144.853989 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -33.853 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: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -476.487950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.487950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.847469 (E_RNA) where: Base-Base interactions energy: -346.736 where: short stacking energy: -121.590 Base-Backbone interact. energy: 1.824 local terms energy: -134.936082 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -476.106764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.106764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.815804 (E_RNA) where: Base-Base interactions energy: -348.481 where: short stacking energy: -131.940 Base-Backbone interact. energy: -0.621 local terms energy: -127.713965 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -36.089 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: 6, replica: 10 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.371970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.371970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.564428 (E_RNA) where: Base-Base interactions energy: -331.218 where: short stacking energy: -130.607 Base-Backbone interact. energy: -0.764 local terms energy: -139.582468 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 9.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -467.357903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.357903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.751360 (E_RNA) where: Base-Base interactions energy: -352.128 where: short stacking energy: -127.108 Base-Backbone interact. energy: 2.235 local terms energy: -119.858568 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -363.458733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.458733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.926685 (E_RNA) where: Base-Base interactions energy: -278.403 where: short stacking energy: -104.140 Base-Backbone interact. energy: 1.224 local terms energy: -97.747424 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 11.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -379.449393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.449393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.949433 (E_RNA) where: Base-Base interactions energy: -273.662 where: short stacking energy: -98.407 Base-Backbone interact. energy: -0.363 local terms energy: -111.924798 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -7.086 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 6.500 (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: 4 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -383.804125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.804125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.612024 (E_RNA) where: Base-Base interactions energy: -267.747 where: short stacking energy: -97.180 Base-Backbone interact. energy: 1.438 local terms energy: -121.302984 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -560.172815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.172815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.363945 (E_RNA) where: Base-Base interactions energy: -413.628 where: short stacking energy: -159.310 Base-Backbone interact. energy: -0.012 local terms energy: -146.723705 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -526.141614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.141614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.496538 (E_RNA) where: Base-Base interactions energy: -372.531 where: short stacking energy: -146.205 Base-Backbone interact. energy: -0.204 local terms energy: -154.761156 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -41.049 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: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -505.478724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.478724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.464422 (E_RNA) where: Base-Base interactions energy: -360.719 where: short stacking energy: -126.419 Base-Backbone interact. energy: -0.687 local terms energy: -145.058119 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -476.239372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.239372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.166021 (E_RNA) where: Base-Base interactions energy: -343.609 where: short stacking energy: -127.903 Base-Backbone interact. energy: -0.546 local terms energy: -137.010446 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -36.454 Dist. restrs. and SS energy: 4.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -473.757723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.757723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.530639 (E_RNA) where: Base-Base interactions energy: -348.510 where: short stacking energy: -117.114 Base-Backbone interact. energy: -0.046 local terms energy: -125.975455 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -28.272 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -509.963602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.963602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.646559 (E_RNA) where: Base-Base interactions energy: -379.905 where: short stacking energy: -146.514 Base-Backbone interact. energy: -0.418 local terms energy: -130.742785 where: bonds (distance) C4'-P energy: -8.788 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -33.312 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -41.572 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -441.249111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.249111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.961416 (E_RNA) where: Base-Base interactions energy: -334.433 where: short stacking energy: -122.966 Base-Backbone interact. energy: -0.609 local terms energy: -112.919403 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -21.143 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -31.920 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -373.254394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.254394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.859501 (E_RNA) where: Base-Base interactions energy: -273.840 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.271 local terms energy: -104.996152 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -27.279 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -20.720 Dist. restrs. and SS energy: 5.605 (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: 19 Temperature: 1.300000 Total energy: -336.539722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.539722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.073101 (E_RNA) where: Base-Base interactions energy: -238.212 where: short stacking energy: -80.706 Base-Backbone interact. energy: -0.260 local terms energy: -108.309684 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -15.902 Dist. restrs. and SS energy: 9.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -359.155390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.155390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.291129 (E_RNA) where: Base-Base interactions energy: -276.627 where: short stacking energy: -108.271 Base-Backbone interact. energy: 7.923 local terms energy: -99.587634 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -25.181 Dist. restrs. and SS energy: 9.136 (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: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -571.179105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.179105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.380957 (E_RNA) where: Base-Base interactions energy: -412.757 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.438 local terms energy: -158.186234 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -46.424 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: 20 Temperature: 0.950000 Total energy: -530.369462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.369462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.906981 (E_RNA) where: Base-Base interactions energy: -385.392 where: short stacking energy: -149.666 Base-Backbone interact. energy: -0.665 local terms energy: -144.850459 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -42.710 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: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -488.100846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.100846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.476400 (E_RNA) where: Base-Base interactions energy: -356.830 where: short stacking energy: -130.162 Base-Backbone interact. energy: -0.610 local terms energy: -133.035879 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -34.412 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: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -504.535077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.535077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.036520 (E_RNA) where: Base-Base interactions energy: -361.449 where: short stacking energy: -139.117 Base-Backbone interact. energy: -0.158 local terms energy: -143.429344 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -39.999 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: 8 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -538.364679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.364679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.508838 (E_RNA) where: Base-Base interactions energy: -401.126 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.001 local terms energy: -137.381435 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -27.823 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -46.160 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -449.698930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.698930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.537763 (E_RNA) where: Base-Base interactions energy: -321.267 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.046 local terms energy: -131.224300 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -33.268 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -452.381184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.381184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.293352 (E_RNA) where: Base-Base interactions energy: -332.483 where: short stacking energy: -124.630 Base-Backbone interact. energy: 0.008 local terms energy: -126.817781 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 6.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -384.326883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.326883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.242624 (E_RNA) where: Base-Base interactions energy: -283.059 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.445 local terms energy: -109.738875 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -29.174 Dist. restrs. and SS energy: 8.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -401.855296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.855296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.051821 (E_RNA) where: Base-Base interactions energy: -300.716 where: short stacking energy: -119.615 Base-Backbone interact. energy: -0.870 local terms energy: -107.466082 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -27.205 Dist. restrs. and SS energy: 7.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -366.315505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.315505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.627009 (E_RNA) where: Base-Base interactions energy: -274.535 where: short stacking energy: -108.381 Base-Backbone interact. energy: -0.236 local terms energy: -99.098556 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -19.721 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 6.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -570.640916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.640916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.700673 (E_RNA) where: Base-Base interactions energy: -411.809 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.001 local terms energy: -158.890934 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -46.317 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: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -546.318061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.318061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.016931 (E_RNA) where: Base-Base interactions energy: -390.046 where: short stacking energy: -148.364 Base-Backbone interact. energy: -1.257 local terms energy: -155.713983 where: bonds (distance) C4'-P energy: -30.129 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -46.132 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: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -502.510517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.510517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.276681 (E_RNA) where: Base-Base interactions energy: -364.235 where: short stacking energy: -143.439 Base-Backbone interact. energy: -0.504 local terms energy: -140.537836 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -40.300 Dist. restrs. and SS energy: 2.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -553.959410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.959410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.053703 (E_RNA) where: Base-Base interactions energy: -404.040 where: short stacking energy: -157.267 Base-Backbone interact. energy: -0.007 local terms energy: -150.006696 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.937 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -48.465 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -487.665299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.665299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.606446 (E_RNA) where: Base-Base interactions energy: -361.851 where: short stacking energy: -130.654 Base-Backbone interact. energy: 0.085 local terms energy: -126.840253 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -34.737 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: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -470.592785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.592785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.679711 (E_RNA) where: Base-Base interactions energy: -342.174 where: short stacking energy: -136.335 Base-Backbone interact. energy: -0.809 local terms energy: -135.695833 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 8.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -433.854312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.854312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.306630 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.082 local terms energy: -119.186616 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -388.140121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.140121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.364269 (E_RNA) where: Base-Base interactions energy: -284.464 where: short stacking energy: -112.114 Base-Backbone interact. energy: 1.434 local terms energy: -114.334354 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -27.555 Dist. restrs. and SS energy: 9.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -379.972114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.972114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.700655 (E_RNA) where: Base-Base interactions energy: -281.315 where: short stacking energy: -97.199 Base-Backbone interact. energy: -0.265 local terms energy: -104.288850 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -20.679 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -21.082 Dist. restrs. and SS energy: 4.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -386.573146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.926757 (E_RNA) where: Base-Base interactions energy: -278.660 where: short stacking energy: -113.787 Base-Backbone interact. energy: 0.114 local terms energy: -121.380796 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 13.354 (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: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -574.317456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559601 (E_RNA) where: Base-Base interactions energy: -417.657 where: short stacking energy: -166.089 Base-Backbone interact. energy: -0.001 local terms energy: -157.788154 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -551.639266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.639266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.757311 (E_RNA) where: Base-Base interactions energy: -394.918 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.264 local terms energy: -156.574767 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -41.486 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: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -557.538520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.538520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.785612 (E_RNA) where: Base-Base interactions energy: -399.396 where: short stacking energy: -156.019 Base-Backbone interact. energy: -0.452 local terms energy: -157.937823 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -31.322 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -481.077005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.077005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285599 (E_RNA) where: Base-Base interactions energy: -351.788 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.891 local terms energy: -131.606305 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -34.818 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -483.395978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.395978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.027740 (E_RNA) where: Base-Base interactions energy: -354.526 where: short stacking energy: -138.732 Base-Backbone interact. energy: 0.691 local terms energy: -130.192645 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -36.004 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: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -470.405781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.405781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.704990 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -129.236 Base-Backbone interact. energy: -0.804 local terms energy: -127.752607 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -36.029 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -446.940900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.940900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.501675 (E_RNA) where: Base-Base interactions energy: -342.737 where: short stacking energy: -127.395 Base-Backbone interact. energy: -0.317 local terms energy: -105.660133 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -385.969991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.969991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.403154 (E_RNA) where: Base-Base interactions energy: -275.908 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.240 local terms energy: -115.254890 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -27.299 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -26.717 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: 9, replica: 7 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -413.126411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.126411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.802819 (E_RNA) where: Base-Base interactions energy: -309.536 where: short stacking energy: -104.043 Base-Backbone interact. energy: 1.103 local terms energy: -112.370650 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -13.290 tors. eta vs tors. theta energy: -30.809 Dist. restrs. and SS energy: 7.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -386.559249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.559249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.269167 (E_RNA) where: Base-Base interactions energy: -282.419 where: short stacking energy: -109.240 Base-Backbone interact. energy: 1.111 local terms energy: -109.961413 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 4.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -581.552019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.552019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.650326 (E_RNA) where: Base-Base interactions energy: -414.476 where: short stacking energy: -163.747 Base-Backbone interact. energy: -0.070 local terms energy: -167.104309 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -23.546 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -573.494999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.494999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.733178 (E_RNA) where: Base-Base interactions energy: -413.424 where: short stacking energy: -166.902 Base-Backbone interact. energy: -0.006 local terms energy: -160.302768 where: bonds (distance) C4'-P energy: -24.770 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -48.873 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: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -543.415028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.415028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.906878 (E_RNA) where: Base-Base interactions energy: -398.525 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.279 local terms energy: -145.102773 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -45.514 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -507.072064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.072064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.549921 (E_RNA) where: Base-Base interactions energy: -377.182 where: short stacking energy: -134.214 Base-Backbone interact. energy: -0.279 local terms energy: -130.089688 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -472.275535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.275535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.181890 (E_RNA) where: Base-Base interactions energy: -349.115 where: short stacking energy: -130.093 Base-Backbone interact. energy: -0.354 local terms energy: -125.712544 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -35.865 Dist. restrs. and SS energy: 2.906 (S_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: 23 Temperature: 1.150000 Total energy: -462.882630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.882630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.887491 (E_RNA) where: Base-Base interactions energy: -344.912 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.726 local terms energy: -119.249487 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -12.536 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -450.872996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.872996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.493509 (E_RNA) where: Base-Base interactions energy: -338.915 where: short stacking energy: -128.100 Base-Backbone interact. energy: 7.124 local terms energy: -124.702537 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -30.433 Dist. restrs. and SS energy: 5.621 (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: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -440.018258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.018258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.580332 (E_RNA) where: Base-Base interactions energy: -323.626 where: short stacking energy: -118.521 Base-Backbone interact. energy: 0.778 local terms energy: -121.847744 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -374.917460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.917460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.221086 (E_RNA) where: Base-Base interactions energy: -276.970 where: short stacking energy: -103.599 Base-Backbone interact. energy: 1.308 local terms energy: -103.559651 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -24.891 Dist. restrs. and SS energy: 4.304 (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: 23 Temperature: 1.350000 Total energy: -372.519495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.519495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.522684 (E_RNA) where: Base-Base interactions energy: -263.972 where: short stacking energy: -98.391 Base-Backbone interact. energy: -0.795 local terms energy: -112.756204 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -21.627 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -26.124 Dist. restrs. and SS energy: 5.003 (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: 8 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -569.484084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.484084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.940138 (E_RNA) where: Base-Base interactions energy: -413.688 where: short stacking energy: -168.237 Base-Backbone interact. energy: -0.001 local terms energy: -156.251491 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -33.671 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.972 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -581.549194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.549194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.960601 (E_RNA) where: Base-Base interactions energy: -422.771 where: short stacking energy: -169.954 Base-Backbone interact. energy: -0.010 local terms energy: -159.845833 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -51.810 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -548.742612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.742612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.361076 (E_RNA) where: Base-Base interactions energy: -399.515 where: short stacking energy: -148.699 Base-Backbone interact. energy: -0.395 local terms energy: -149.451282 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -41.059 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -511.678129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.678129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.240409 (E_RNA) where: Base-Base interactions energy: -364.697 where: short stacking energy: -133.093 Base-Backbone interact. energy: 2.156 local terms energy: -150.699639 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -32.694 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -39.890 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: 10 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -469.249467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.249467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.383544 (E_RNA) where: Base-Base interactions energy: -339.474 where: short stacking energy: -131.884 Base-Backbone interact. energy: -1.034 local terms energy: -131.831355 where: bonds (distance) C4'-P energy: -31.464 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 2.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -464.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.108980 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -138.300 Base-Backbone interact. energy: -0.741 local terms energy: -115.492472 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -448.984074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.984074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.536068 (E_RNA) where: Base-Base interactions energy: -333.182 where: short stacking energy: -125.910 Base-Backbone interact. energy: 0.791 local terms energy: -121.145302 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 4.552 (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: 5 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -436.621032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.621032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.014021 (E_RNA) where: Base-Base interactions energy: -322.436 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.227 local terms energy: -116.351675 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -373.794419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.794419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655286 (E_RNA) where: Base-Base interactions energy: -273.509 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.292 local terms energy: -106.853945 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 6.861 (S_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: -372.025935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.025935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.985511 (E_RNA) where: Base-Base interactions energy: -273.679 where: short stacking energy: -103.613 Base-Backbone interact. energy: -0.356 local terms energy: -104.949635 where: bonds (distance) C4'-P energy: -8.474 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -25.790 Dist. restrs. and SS energy: 6.960 (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: 25 Temperature: 0.900000 Total energy: -572.708766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.708766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.825878 (E_RNA) where: Base-Base interactions energy: -408.305 where: short stacking energy: -167.073 Base-Backbone interact. energy: 0.160 local terms energy: -164.681414 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -33.873 flat angles P-C4'-P energy: -23.242 tors. eta vs tors. theta energy: -47.469 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: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -547.928459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.928459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.185672 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -152.841 Base-Backbone interact. energy: -0.602 local terms energy: -151.476126 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -46.301 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -560.481899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.481899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.692779 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -162.766 Base-Backbone interact. energy: -0.009 local terms energy: -149.804835 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -49.072 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: 25 Temperature: 1.050000 Total energy: -499.631621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.631621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.670118 (E_RNA) where: Base-Base interactions energy: -359.540 where: short stacking energy: -136.379 Base-Backbone interact. energy: -1.056 local terms energy: -143.074591 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.032 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -521.045132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.045132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.196023 (E_RNA) where: Base-Base interactions energy: -374.369 where: short stacking energy: -139.582 Base-Backbone interact. energy: 1.049 local terms energy: -147.876582 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -38.075 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -473.418132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.418132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.838347 (E_RNA) where: Base-Base interactions energy: -353.867 where: short stacking energy: -140.566 Base-Backbone interact. energy: -0.108 local terms energy: -121.863243 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 2.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -457.987012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.987012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.653574 (E_RNA) where: Base-Base interactions energy: -338.018 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.226 local terms energy: -121.409520 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -461.746750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.746750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.747726 (E_RNA) where: Base-Base interactions energy: -337.165 where: short stacking energy: -125.534 Base-Backbone interact. energy: 0.798 local terms energy: -126.381316 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -31.608 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: 9, replica: 4 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -384.829414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.829414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.429565 (E_RNA) where: Base-Base interactions energy: -286.984 where: short stacking energy: -100.765 Base-Backbone interact. energy: 9.409 local terms energy: -108.853930 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -24.367 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: 1 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -353.088200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.088200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.799913 (E_RNA) where: Base-Base interactions energy: -270.443 where: short stacking energy: -100.130 Base-Backbone interact. energy: -0.976 local terms energy: -94.496621 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 9.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -564.446690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.446690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.647611 (E_RNA) where: Base-Base interactions energy: -400.259 where: short stacking energy: -157.454 Base-Backbone interact. energy: -0.471 local terms energy: -163.918066 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -45.956 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: 26 Temperature: 0.950000 Total energy: -568.675083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.675083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.825995 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -158.804 Base-Backbone interact. energy: -0.059 local terms energy: -171.340734 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -49.465 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -566.900990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.900990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.039604 (E_RNA) where: Base-Base interactions energy: -415.800 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.037 local terms energy: -151.202586 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -492.281286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.281286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.715649 (E_RNA) where: Base-Base interactions energy: -353.749 where: short stacking energy: -131.610 Base-Backbone interact. energy: -1.200 local terms energy: -140.766328 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 3.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -497.699994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.699994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.900387 (E_RNA) where: Base-Base interactions energy: -358.277 where: short stacking energy: -136.831 Base-Backbone interact. energy: 0.262 local terms energy: -140.885160 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -36.379 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: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -468.772460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.772460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.222782 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -126.286 Base-Backbone interact. energy: 1.489 local terms energy: -125.832943 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -28.572 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -473.195846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.195846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.537492 (E_RNA) where: Base-Base interactions energy: -342.086 where: short stacking energy: -129.689 Base-Backbone interact. energy: 0.273 local terms energy: -133.724124 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -32.526 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: 8, replica: 3 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -439.074754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.074754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.692914 (E_RNA) where: Base-Base interactions energy: -327.725 where: short stacking energy: -128.974 Base-Backbone interact. energy: -0.987 local terms energy: -116.980655 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 6.618 (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: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -382.895381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.895381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.406595 (E_RNA) where: Base-Base interactions energy: -279.564 where: short stacking energy: -101.925 Base-Backbone interact. energy: -0.505 local terms energy: -116.337179 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -24.978 Dist. restrs. and SS energy: 13.511 (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: 26 Temperature: 1.350000 Total energy: -377.793741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879420 (E_RNA) where: Base-Base interactions energy: -271.809 where: short stacking energy: -100.157 Base-Backbone interact. energy: -0.197 local terms energy: -111.873565 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -19.631 tors. eta vs tors. theta energy: -19.281 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: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -551.981265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.981265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.218833 (E_RNA) where: Base-Base interactions energy: -400.295 where: short stacking energy: -157.673 Base-Backbone interact. energy: -1.029 local terms energy: -150.895212 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -44.882 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -571.974882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.974882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.297363 (E_RNA) where: Base-Base interactions energy: -413.512 where: short stacking energy: -160.317 Base-Backbone interact. energy: -0.004 local terms energy: -158.781378 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -23.355 tors. eta vs tors. theta energy: -48.559 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: 27 Temperature: 1.000000 Total energy: -569.189288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.189288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.568441 (E_RNA) where: Base-Base interactions energy: -411.282 where: short stacking energy: -162.683 Base-Backbone interact. energy: -0.034 local terms energy: -158.253019 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -46.970 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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -506.126682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.126682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.714755 (E_RNA) where: Base-Base interactions energy: -369.923 where: short stacking energy: -139.927 Base-Backbone interact. energy: 0.842 local terms energy: -137.634316 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -489.506153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.506153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.182960 (E_RNA) where: Base-Base interactions energy: -358.150 where: short stacking energy: -132.793 Base-Backbone interact. energy: -1.559 local terms energy: -134.473734 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -478.796572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.796572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.317536 (E_RNA) where: Base-Base interactions energy: -351.790 where: short stacking energy: -125.401 Base-Backbone interact. energy: 0.425 local terms energy: -127.952204 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -31.824 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: 27 Temperature: 1.200000 Total energy: -443.827817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.827817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.875349 (E_RNA) where: Base-Base interactions energy: -342.146 where: short stacking energy: -128.478 Base-Backbone interact. energy: 4.891 local terms energy: -108.768458 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -430.569057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.569057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.555539 (E_RNA) where: Base-Base interactions energy: -319.545 where: short stacking energy: -118.884 Base-Backbone interact. energy: -0.300 local terms energy: -114.710509 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -30.930 Dist. restrs. and SS energy: 3.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -355.046332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.046332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.417572 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -95.701 Base-Backbone interact. energy: -0.748 local terms energy: -99.672842 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -17.903 Dist. restrs. and SS energy: 11.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -361.788063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.788063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.226189 (E_RNA) where: Base-Base interactions energy: -252.415 where: short stacking energy: -90.220 Base-Backbone interact. energy: 0.204 local terms energy: -117.015269 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -23.498 Dist. restrs. and SS energy: 7.438 (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: 8 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -579.327600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.327600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.504937 (E_RNA) where: Base-Base interactions energy: -418.033 where: short stacking energy: -168.795 Base-Backbone interact. energy: -0.001 local terms energy: -161.470840 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -24.130 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -546.600845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.600845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.843506 (E_RNA) where: Base-Base interactions energy: -394.894 where: short stacking energy: -149.402 Base-Backbone interact. energy: -0.665 local terms energy: -151.283958 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -42.840 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -562.602861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.602861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155454 (E_RNA) where: Base-Base interactions energy: -409.432 where: short stacking energy: -158.505 Base-Backbone interact. energy: -0.126 local terms energy: -153.597877 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -509.720741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.720741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.438236 (E_RNA) where: Base-Base interactions energy: -367.003 where: short stacking energy: -136.872 Base-Backbone interact. energy: -0.355 local terms energy: -143.079617 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -487.146456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.146456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.112257 (E_RNA) where: Base-Base interactions energy: -357.338 where: short stacking energy: -129.638 Base-Backbone interact. energy: 6.084 local terms energy: -137.858328 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -29.942 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 1.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -495.114860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.114860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.382334 (E_RNA) where: Base-Base interactions energy: -363.113 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.555 local terms energy: -135.714125 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -40.050 Dist. restrs. and SS energy: 4.267 (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: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -452.481255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.481255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.456138 (E_RNA) where: Base-Base interactions energy: -327.653 where: short stacking energy: -123.555 Base-Backbone interact. energy: 3.148 local terms energy: -130.951395 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -33.030 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: 8, replica: 3 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -451.598364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.598364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.382849 (E_RNA) where: Base-Base interactions energy: -340.197 where: short stacking energy: -132.855 Base-Backbone interact. energy: -0.839 local terms energy: -113.347403 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -37.249 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: 9, replica: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -374.115469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.115469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.387952 (E_RNA) where: Base-Base interactions energy: -292.540 where: short stacking energy: -105.293 Base-Backbone interact. energy: 2.134 local terms energy: -95.982363 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -21.266 Dist. restrs. and SS energy: 12.272 (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: 1 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -325.921529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.921529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.770646 (E_RNA) where: Base-Base interactions energy: -234.000 where: short stacking energy: -85.950 Base-Backbone interact. energy: -0.542 local terms energy: -104.228089 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 12.849 (S_DIST_RNA) chem. 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: -563.353931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.353931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.553381 (E_RNA) where: Base-Base interactions energy: -408.877 where: short stacking energy: -163.009 Base-Backbone interact. energy: -0.005 local terms energy: -154.671725 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -34.762 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -557.483306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.483306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.707325 (E_RNA) where: Base-Base interactions energy: -404.905 where: short stacking energy: -161.373 Base-Backbone interact. energy: 0.538 local terms energy: -153.340408 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -48.497 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -540.147035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.147035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.680412 (E_RNA) where: Base-Base interactions energy: -394.000 where: short stacking energy: -148.227 Base-Backbone interact. energy: -0.359 local terms energy: -146.321222 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -44.957 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: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -501.932282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.932282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.381772 (E_RNA) where: Base-Base interactions energy: -373.310 where: short stacking energy: -142.134 Base-Backbone interact. energy: -0.199 local terms energy: -130.872173 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -29.316 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 2.449 (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: 5 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -503.688865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.688865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.152137 (E_RNA) where: Base-Base interactions energy: -365.786 where: short stacking energy: -135.304 Base-Backbone interact. energy: -0.639 local terms energy: -137.727241 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -499.044867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.044867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.617128 (E_RNA) where: Base-Base interactions energy: -363.850 where: short stacking energy: -140.615 Base-Backbone interact. energy: 0.126 local terms energy: -139.892980 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -42.039 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: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -446.424437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.424437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.446896 (E_RNA) where: Base-Base interactions energy: -334.213 where: short stacking energy: -120.417 Base-Backbone interact. energy: 0.646 local terms energy: -114.880136 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -27.696 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: 8, replica: 3 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -448.630865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.630865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.731082 (E_RNA) where: Base-Base interactions energy: -329.103 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.586 local terms energy: -121.042542 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -398.869870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.869870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.642803 (E_RNA) where: Base-Base interactions energy: -297.667 where: short stacking energy: -108.876 Base-Backbone interact. energy: 1.900 local terms energy: -106.875736 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -20.087 Dist. restrs. and SS energy: 3.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -333.667484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.667484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.840881 (E_RNA) where: Base-Base interactions energy: -255.012 where: short stacking energy: -90.103 Base-Backbone interact. energy: 5.739 local terms energy: -98.695656 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 13.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -568.872538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.872538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.008168 (E_RNA) where: Base-Base interactions energy: -407.564 where: short stacking energy: -162.336 Base-Backbone interact. energy: -0.041 local terms energy: -161.403207 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -47.004 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: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -566.311748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.311748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.398247 (E_RNA) where: Base-Base interactions energy: -413.592 where: short stacking energy: -160.882 Base-Backbone interact. energy: -0.008 local terms energy: -152.798226 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -47.764 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: 30 Temperature: 1.000000 Total energy: -549.371024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.371024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.560349 (E_RNA) where: Base-Base interactions energy: -392.438 where: short stacking energy: -146.645 Base-Backbone interact. energy: -0.791 local terms energy: -156.330939 where: bonds (distance) C4'-P energy: -28.847 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -502.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.388086 (E_RNA) where: Base-Base interactions energy: -352.318 where: short stacking energy: -134.718 Base-Backbone interact. energy: 1.971 local terms energy: -156.041495 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -36.673 Dist. restrs. and SS energy: 4.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -512.471649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.471649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.773589 (E_RNA) where: Base-Base interactions energy: -372.097 where: short stacking energy: -143.382 Base-Backbone interact. energy: -1.183 local terms energy: -140.494234 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -491.678791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.678791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.006002 (E_RNA) where: Base-Base interactions energy: -346.714 where: short stacking energy: -130.968 Base-Backbone interact. energy: -0.656 local terms energy: -144.635809 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -36.154 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: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -450.711679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.711679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.731591 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -126.972 Base-Backbone interact. energy: -1.071 local terms energy: -128.011829 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 8.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -451.519217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.519217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.036533 (E_RNA) where: Base-Base interactions energy: -326.321 where: short stacking energy: -125.526 Base-Backbone interact. energy: -0.550 local terms energy: -130.165968 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 5.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -374.023940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.023940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.883055 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.690 local terms energy: -116.291590 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 10.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -323.189013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.189013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.246001 (E_RNA) where: Base-Base interactions energy: -230.388 where: short stacking energy: -81.091 Base-Backbone interact. energy: 2.861 local terms energy: -102.741739 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -31.972 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -14.283 Dist. restrs. and SS energy: 7.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -566.260051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.260051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.549500 (E_RNA) where: Base-Base interactions energy: -408.590 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.100 local terms energy: -157.860027 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -48.835 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: 31 Temperature: 0.950000 Total energy: -544.639183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.639183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.851277 (E_RNA) where: Base-Base interactions energy: -401.331 where: short stacking energy: -149.496 Base-Backbone interact. energy: -0.473 local terms energy: -143.108220 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -41.338 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -551.436258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.436258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.994101 (E_RNA) where: Base-Base interactions energy: -394.078 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.005 local terms energy: -157.910894 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -45.800 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: 31 Temperature: 1.050000 Total energy: -504.261211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.261211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.577658 (E_RNA) where: Base-Base interactions energy: -368.532 where: short stacking energy: -129.692 Base-Backbone interact. energy: 2.667 local terms energy: -139.713088 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -37.299 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -498.874965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.874965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.082832 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -144.756 Base-Backbone interact. energy: 2.124 local terms energy: -139.947822 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -33.658 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -39.623 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: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -500.418680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.418680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.793875 (E_RNA) where: Base-Base interactions energy: -361.123 where: short stacking energy: -135.316 Base-Backbone interact. energy: 1.334 local terms energy: -141.005033 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -459.246161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.246161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.821532 (E_RNA) where: Base-Base interactions energy: -336.361 where: short stacking energy: -127.250 Base-Backbone interact. energy: -0.807 local terms energy: -124.665341 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -20.467 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -462.546308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.546308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456831 (E_RNA) where: Base-Base interactions energy: -355.438 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.284 local terms energy: -110.734896 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 3.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -376.967960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.967960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.537862 (E_RNA) where: Base-Base interactions energy: -269.195 where: short stacking energy: -111.448 Base-Backbone interact. energy: 1.468 local terms energy: -114.810896 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 5.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -295.899264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.899264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.143276 (E_RNA) where: Base-Base interactions energy: -215.135 where: short stacking energy: -87.255 Base-Backbone interact. energy: -1.288 local terms energy: -96.719646 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 17.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -554.772797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.825337 (E_RNA) where: Base-Base interactions energy: -403.027 where: short stacking energy: -154.598 Base-Backbone interact. energy: -0.209 local terms energy: -151.831153 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -578.537676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.537676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.587728 (E_RNA) where: Base-Base interactions energy: -421.335 where: short stacking energy: -170.767 Base-Backbone interact. energy: -0.000 local terms energy: -158.712614 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -34.193 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.461 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -553.750108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.750108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.316273 (E_RNA) where: Base-Base interactions energy: -400.355 where: short stacking energy: -157.524 Base-Backbone interact. energy: -0.007 local terms energy: -153.954442 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -49.754 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: 4, replica: 10 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -530.380872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.380872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.938764 (E_RNA) where: Base-Base interactions energy: -383.499 where: short stacking energy: -142.820 Base-Backbone interact. energy: 1.039 local terms energy: -148.478439 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -42.107 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -519.331741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.331741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.563896 (E_RNA) where: Base-Base interactions energy: -386.408 where: short stacking energy: -150.919 Base-Backbone interact. energy: -0.733 local terms energy: -132.422670 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -40.238 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -491.614926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.614926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.697763 (E_RNA) where: Base-Base interactions energy: -360.622 where: short stacking energy: -137.727 Base-Backbone interact. energy: 0.462 local terms energy: -132.537727 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -453.846139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.846139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.536356 (E_RNA) where: Base-Base interactions energy: -330.173 where: short stacking energy: -113.868 Base-Backbone interact. energy: -0.396 local terms energy: -125.967244 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -31.008 Dist. restrs. and SS energy: 2.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -463.193021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.193021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.725094 (E_RNA) where: Base-Base interactions energy: -346.397 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.257 local terms energy: -120.484166 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -358.367320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.367320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.612870 (E_RNA) where: Base-Base interactions energy: -256.856 where: short stacking energy: -88.531 Base-Backbone interact. energy: -0.394 local terms energy: -106.362467 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -21.971 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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -328.487333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.487333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.409881 (E_RNA) where: Base-Base interactions energy: -246.974 where: short stacking energy: -97.788 Base-Backbone interact. energy: 3.296 local terms energy: -99.731734 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 14.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -555.487853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.487853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.689788 (E_RNA) where: Base-Base interactions energy: -404.985 where: short stacking energy: -157.863 Base-Backbone interact. energy: -0.329 local terms energy: -150.375749 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -45.351 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: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -564.466074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.466074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.627280 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.026 local terms energy: -164.298869 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -569.151603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.151603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.655081 (E_RNA) where: Base-Base interactions energy: -405.184 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.034 local terms energy: -166.941644 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -33.796 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -49.352 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.504 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -525.437032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.437032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.634244 (E_RNA) where: Base-Base interactions energy: -388.009 where: short stacking energy: -148.016 Base-Backbone interact. energy: -0.206 local terms energy: -137.418951 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -509.856498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.856498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.730623 (E_RNA) where: Base-Base interactions energy: -369.428 where: short stacking energy: -142.081 Base-Backbone interact. energy: -0.599 local terms energy: -143.973837 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 3.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -461.709330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.709330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.342218 (E_RNA) where: Base-Base interactions energy: -355.442 where: short stacking energy: -141.893 Base-Backbone interact. energy: -0.552 local terms energy: -109.348654 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 3.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -463.899408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.899408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.801185 (E_RNA) where: Base-Base interactions energy: -342.377 where: short stacking energy: -124.664 Base-Backbone interact. energy: 1.383 local terms energy: -123.808010 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -29.334 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: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -446.109666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.109666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.816070 (E_RNA) where: Base-Base interactions energy: -320.889 where: short stacking energy: -124.009 Base-Backbone interact. energy: 0.700 local terms energy: -128.627160 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 2.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -362.642517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.642517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.944925 (E_RNA) where: Base-Base interactions energy: -266.828 where: short stacking energy: -95.852 Base-Backbone interact. energy: -1.539 local terms energy: -104.577824 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 10.302 (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: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -341.222430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.222430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.187393 (E_RNA) where: Base-Base interactions energy: -252.761 where: short stacking energy: -100.025 Base-Backbone interact. energy: -0.856 local terms energy: -99.570734 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.784 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 11.965 (S_DIST_RNA) chem. 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: -571.046787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.046787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.194994 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -156.758 Base-Backbone interact. energy: -0.035 local terms energy: -166.894651 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -551.856466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.856466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.178327 (E_RNA) where: Base-Base interactions energy: -392.926 where: short stacking energy: -152.257 Base-Backbone interact. energy: -0.238 local terms energy: -162.102008 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -33.517 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -44.163 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -571.819233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.819233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.269097 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -166.123 Base-Backbone interact. energy: -0.146 local terms energy: -161.345725 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.267 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -517.150101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.150101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105730 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -142.742 Base-Backbone interact. energy: 0.328 local terms energy: -144.834388 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -37.151 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: 5, replica: 10 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -524.383946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.383946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.747219 (E_RNA) where: Base-Base interactions energy: -387.245 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.757 local terms energy: -136.745469 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -42.412 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -471.397445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.397445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.933671 (E_RNA) where: Base-Base interactions energy: -340.154 where: short stacking energy: -127.823 Base-Backbone interact. energy: -0.918 local terms energy: -132.862230 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -35.015 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -461.358131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.358131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.429842 (E_RNA) where: Base-Base interactions energy: -338.305 where: short stacking energy: -133.578 Base-Backbone interact. energy: -0.552 local terms energy: -128.572364 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -18.052 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -476.600131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.600131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874226 (E_RNA) where: Base-Base interactions energy: -343.862 where: short stacking energy: -127.863 Base-Backbone interact. energy: -0.572 local terms energy: -133.440044 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -314.697078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.697078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.776110 (E_RNA) where: Base-Base interactions energy: -239.324 where: short stacking energy: -91.141 Base-Backbone interact. energy: 2.711 local terms energy: -93.860077 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -7.506 tors. eta vs tors. theta energy: -25.082 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.697 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -352.428633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.428633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.713595 (E_RNA) where: Base-Base interactions energy: -261.045 where: short stacking energy: -91.668 Base-Backbone interact. energy: -0.707 local terms energy: -93.982746 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -18.606 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -580.586056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.586056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.810357 (E_RNA) where: Base-Base interactions energy: -416.681 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.242 local terms energy: -164.725345 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -33.344 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -577.596906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.596906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.855428 (E_RNA) where: Base-Base interactions energy: -410.805 where: short stacking energy: -162.867 Base-Backbone interact. energy: -0.004 local terms energy: -167.046688 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -540.434623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.434623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616384 (E_RNA) where: Base-Base interactions energy: -389.755 where: short stacking energy: -148.907 Base-Backbone interact. energy: -0.127 local terms energy: -150.734354 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -42.339 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -518.423355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.907465 (E_RNA) where: Base-Base interactions energy: -383.465 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.446 local terms energy: -138.198309 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.202 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -502.675808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.675808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.598126 (E_RNA) where: Base-Base interactions energy: -377.277 where: short stacking energy: -140.256 Base-Backbone interact. energy: 1.537 local terms energy: -127.858277 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -32.119 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: 6, replica: 7 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -484.941286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.941286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.450046 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -132.475 Base-Backbone interact. energy: -0.771 local terms energy: -133.277322 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -34.173 Dist. restrs. and SS energy: 2.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -467.820910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.820910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.102367 (E_RNA) where: Base-Base interactions energy: -341.077 where: short stacking energy: -132.111 Base-Backbone interact. energy: -0.237 local terms energy: -127.788063 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -31.896 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: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -480.519913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.519913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.478880 (E_RNA) where: Base-Base interactions energy: -356.451 where: short stacking energy: -139.786 Base-Backbone interact. energy: 0.223 local terms energy: -125.250507 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -20.494 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -345.230041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.230041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.935132 (E_RNA) where: Base-Base interactions energy: -249.369 where: short stacking energy: -99.459 Base-Backbone interact. energy: 1.326 local terms energy: -113.892500 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 16.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -337.950059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.950059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.229233 (E_RNA) where: Base-Base interactions energy: -244.381 where: short stacking energy: -91.034 Base-Backbone interact. energy: 0.413 local terms energy: -102.262129 where: bonds (distance) C4'-P energy: -13.091 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 8.279 (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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -583.887214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.887214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.035813 (E_RNA) where: Base-Base interactions energy: -424.229 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.575 local terms energy: -159.231884 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -49.660 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: 36 Temperature: 0.950000 Total energy: -566.610655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.610655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.910083 (E_RNA) where: Base-Base interactions energy: -409.636 where: short stacking energy: -161.277 Base-Backbone interact. energy: 0.203 local terms energy: -157.477914 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.203 flat angles C4'-P-C4' energy: -31.987 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -49.473 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -535.835411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.835411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.899756 (E_RNA) where: Base-Base interactions energy: -388.169 where: short stacking energy: -145.111 Base-Backbone interact. energy: -0.487 local terms energy: -147.244061 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -42.033 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -512.617412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.617412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.463707 (E_RNA) where: Base-Base interactions energy: -365.865 where: short stacking energy: -134.777 Base-Backbone interact. energy: -1.358 local terms energy: -146.240429 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -42.765 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: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -503.470691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.470691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.443444 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -134.034 Base-Backbone interact. energy: -0.854 local terms energy: -139.593785 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.973 (S_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: 36 Temperature: 1.150000 Total energy: -467.096818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.096818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.976994 (E_RNA) where: Base-Base interactions energy: -337.234 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.326 local terms energy: -131.416597 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -473.518253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.518253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.694267 (E_RNA) where: Base-Base interactions energy: -336.484 where: short stacking energy: -131.778 Base-Backbone interact. energy: -0.059 local terms energy: -140.151168 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -32.967 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 3.176 (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: 36 Temperature: 1.250000 Total energy: -450.384282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.384282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.863627 (E_RNA) where: Base-Base interactions energy: -334.627 where: short stacking energy: -123.204 Base-Backbone interact. energy: -0.848 local terms energy: -122.923223 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -31.045 Dist. restrs. and SS energy: 7.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -349.101287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.101287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.622100 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -93.812 Base-Backbone interact. energy: 0.419 local terms energy: -115.942409 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -32.786 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -22.788 Dist. restrs. and SS energy: 8.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -309.519421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.519421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.936145 (E_RNA) where: Base-Base interactions energy: -222.111 where: short stacking energy: -78.231 Base-Backbone interact. energy: -2.430 local terms energy: -96.395265 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 11.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -574.263676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.263676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.450094 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.002 local terms energy: -160.483568 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -48.154 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -575.235673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.235673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.373918 (E_RNA) where: Base-Base interactions energy: -411.465 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.011 local terms energy: -163.898450 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -50.641 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: 2 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -537.462869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.462869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.633140 (E_RNA) where: Base-Base interactions energy: -386.824 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.878 local terms energy: -150.247705 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -519.877483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.877483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.322665 (E_RNA) where: Base-Base interactions energy: -385.368 where: short stacking energy: -144.735 Base-Backbone interact. energy: 1.057 local terms energy: -136.011213 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -500.828838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.828838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.427900 (E_RNA) where: Base-Base interactions energy: -366.368 where: short stacking energy: -138.960 Base-Backbone interact. energy: -0.419 local terms energy: -135.539764 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -43.383 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -469.986430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.986430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.757989 (E_RNA) where: Base-Base interactions energy: -339.750 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.199 local terms energy: -131.808717 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 1.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -465.269011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.269011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.075513 (E_RNA) where: Base-Base interactions energy: -344.411 where: short stacking energy: -130.825 Base-Backbone interact. energy: -0.321 local terms energy: -124.707899 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 2.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -437.718237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.718237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.159473 (E_RNA) where: Base-Base interactions energy: -324.319 where: short stacking energy: -115.454 Base-Backbone interact. energy: -0.100 local terms energy: -115.740675 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 2.441 (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: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -370.387195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.387195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.249424 (E_RNA) where: Base-Base interactions energy: -253.412 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.168 local terms energy: -127.668928 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -23.562 Dist. restrs. and SS energy: 10.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -300.583290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.583290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.692156 (E_RNA) where: Base-Base interactions energy: -223.178 where: short stacking energy: -76.550 Base-Backbone interact. energy: 1.274 local terms energy: -94.560205 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -12.858 Dist. restrs. and SS energy: 15.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -579.123567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.123567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.212420 (E_RNA) where: Base-Base interactions energy: -417.289 where: short stacking energy: -169.291 Base-Backbone interact. energy: -0.043 local terms energy: -161.879997 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.627 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -570.774851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.774851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.033119 (E_RNA) where: Base-Base interactions energy: -416.943 where: short stacking energy: -169.967 Base-Backbone interact. energy: -0.053 local terms energy: -154.037628 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -49.806 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -536.794187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.794187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.093968 (E_RNA) where: Base-Base interactions energy: -386.972 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.480 local terms energy: -149.641787 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -44.501 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: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -532.411472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.411472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.616133 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -146.279 Base-Backbone interact. energy: -0.249 local terms energy: -138.688463 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -34.622 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -513.129671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.129671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.728484 (E_RNA) where: Base-Base interactions energy: -378.035 where: short stacking energy: -147.054 Base-Backbone interact. energy: -0.369 local terms energy: -135.324508 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -47.313 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -488.646368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.646368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.390953 (E_RNA) where: Base-Base interactions energy: -340.425 where: short stacking energy: -126.221 Base-Backbone interact. energy: -0.380 local terms energy: -149.585596 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -452.058627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.058627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.142265 (E_RNA) where: Base-Base interactions energy: -333.717 where: short stacking energy: -112.887 Base-Backbone interact. energy: -0.111 local terms energy: -120.314815 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -11.716 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -463.921091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.921091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.930735 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -131.700 Base-Backbone interact. energy: -0.480 local terms energy: -126.992668 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -29.732 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 4.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -354.364070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.364070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.847926 (E_RNA) where: Base-Base interactions energy: -262.543 where: short stacking energy: -103.679 Base-Backbone interact. energy: 0.473 local terms energy: -99.777591 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 7.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -315.526415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.526415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.116977 (E_RNA) where: Base-Base interactions energy: -204.997 where: short stacking energy: -73.552 Base-Backbone interact. energy: -1.324 local terms energy: -121.796020 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 12.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -577.266903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.266903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441809 (E_RNA) where: Base-Base interactions energy: -409.716 where: short stacking energy: -161.881 Base-Backbone interact. energy: -0.001 local terms energy: -168.760736 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -571.779695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.779695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.801666 (E_RNA) where: Base-Base interactions energy: -411.290 where: short stacking energy: -161.572 Base-Backbone interact. energy: -0.729 local terms energy: -159.782666 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -50.481 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -540.719106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.719106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.210258 (E_RNA) where: Base-Base interactions energy: -398.499 where: short stacking energy: -150.632 Base-Backbone interact. energy: -0.356 local terms energy: -142.356055 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -41.406 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -531.065191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.065191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.260052 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -149.981 Base-Backbone interact. energy: 2.930 local terms energy: -142.076326 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -517.815473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.815473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.714753 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -144.530 Base-Backbone interact. energy: -0.452 local terms energy: -144.743624 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -48.894 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: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -489.461767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.461767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.325089 (E_RNA) where: Base-Base interactions energy: -370.355 where: short stacking energy: -138.741 Base-Backbone interact. energy: -1.593 local terms energy: -119.377155 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -459.410889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.410889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.942160 (E_RNA) where: Base-Base interactions energy: -342.377 where: short stacking energy: -133.054 Base-Backbone interact. energy: -1.278 local terms energy: -122.807277 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -36.203 Dist. restrs. and SS energy: 6.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -458.418576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.418576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.647791 (E_RNA) where: Base-Base interactions energy: -339.820 where: short stacking energy: -127.708 Base-Backbone interact. energy: 0.696 local terms energy: -122.143534 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.619 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -361.509198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.509198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.756440 (E_RNA) where: Base-Base interactions energy: -261.270 where: short stacking energy: -88.792 Base-Backbone interact. energy: -0.027 local terms energy: -110.459450 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 10.247 (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: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -311.589823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.589823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.951848 (E_RNA) where: Base-Base interactions energy: -228.126 where: short stacking energy: -85.078 Base-Backbone interact. energy: 0.568 local terms energy: -96.393763 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -15.895 Dist. restrs. and SS energy: 12.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -585.466774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.466774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.557283 (E_RNA) where: Base-Base interactions energy: -418.596 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.002 local terms energy: -166.959584 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -28.784 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -574.117265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.117265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.385884 (E_RNA) where: Base-Base interactions energy: -414.425 where: short stacking energy: -163.898 Base-Backbone interact. energy: -0.000 local terms energy: -159.960151 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -546.562326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.562326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.197635 (E_RNA) where: Base-Base interactions energy: -396.274 where: short stacking energy: -151.221 Base-Backbone interact. energy: -0.590 local terms energy: -150.513547 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.635 (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: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -530.186837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.186837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.697236 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.395 local terms energy: -153.881660 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -511.084205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.084205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.333305 (E_RNA) where: Base-Base interactions energy: -375.897 where: short stacking energy: -147.464 Base-Backbone interact. energy: -0.764 local terms energy: -138.016982 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.344 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -490.070986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.070986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.292275 (E_RNA) where: Base-Base interactions energy: -351.415 where: short stacking energy: -132.504 Base-Backbone interact. energy: -0.840 local terms energy: -139.037451 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -453.988199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.988199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.495289 (E_RNA) where: Base-Base interactions energy: -338.973 where: short stacking energy: -121.539 Base-Backbone interact. energy: -0.226 local terms energy: -117.296365 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -28.149 Dist. restrs. and SS energy: 2.507 (S_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: 40 Temperature: 1.250000 Total energy: -465.547548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.547548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.076381 (E_RNA) where: Base-Base interactions energy: -343.226 where: short stacking energy: -127.948 Base-Backbone interact. energy: 0.746 local terms energy: -124.596144 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -33.074 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -356.631401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.631401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.145016 (E_RNA) where: Base-Base interactions energy: -256.116 where: short stacking energy: -88.473 Base-Backbone interact. energy: 1.045 local terms energy: -109.074190 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 7.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -326.929472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.929472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.734733 (E_RNA) where: Base-Base interactions energy: -233.508 where: short stacking energy: -82.587 Base-Backbone interact. energy: -0.846 local terms energy: -105.380700 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -22.478 Dist. restrs. and SS energy: 12.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -576.747383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.747383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.836463 (E_RNA) where: Base-Base interactions energy: -412.412 where: short stacking energy: -160.914 Base-Backbone interact. energy: -0.001 local terms energy: -164.423305 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -46.898 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: 41 Temperature: 0.950000 Total energy: -567.514996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.514996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.821182 (E_RNA) where: Base-Base interactions energy: -408.719 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.140 local terms energy: -158.962224 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -32.053 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -49.509 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -540.656537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.656537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.779672 (E_RNA) where: Base-Base interactions energy: -392.203 where: short stacking energy: -146.735 Base-Backbone interact. energy: -0.283 local terms energy: -148.293500 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -44.854 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: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -515.789763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.789763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989192 (E_RNA) where: Base-Base interactions energy: -376.034 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.647 local terms energy: -142.120784 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -43.648 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -505.485212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.485212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.381382 (E_RNA) where: Base-Base interactions energy: -373.607 where: short stacking energy: -139.150 Base-Backbone interact. energy: 6.348 local terms energy: -139.121825 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -23.361 tors. eta vs tors. theta energy: -36.005 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -476.852204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.852204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.844554 (E_RNA) where: Base-Base interactions energy: -342.867 where: short stacking energy: -131.474 Base-Backbone interact. energy: -0.203 local terms energy: -135.774166 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -38.389 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: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -473.602077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.602077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.481899 (E_RNA) where: Base-Base interactions energy: -342.096 where: short stacking energy: -129.058 Base-Backbone interact. energy: 0.971 local terms energy: -133.356613 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -458.758070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.758070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.917355 (E_RNA) where: Base-Base interactions energy: -337.361 where: short stacking energy: -127.819 Base-Backbone interact. energy: -0.230 local terms energy: -123.612244 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -33.945 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -364.097156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.097156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.810528 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -107.991 Base-Backbone interact. energy: 0.446 local terms energy: -114.367515 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 12.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -332.908301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.908301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.629385 (E_RNA) where: Base-Base interactions energy: -251.791 where: short stacking energy: -99.013 Base-Backbone interact. energy: 1.448 local terms energy: -99.285894 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 16.721 (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: 42 Temperature: 0.900000 Total energy: -596.583123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.583123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.630738 (E_RNA) where: Base-Base interactions energy: -428.670 where: short stacking energy: -173.440 Base-Backbone interact. energy: -0.320 local terms energy: -167.640839 where: bonds (distance) C4'-P energy: -29.233 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.866 tors. eta vs tors. theta energy: -52.061 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: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -566.897940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.897940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.048403 (E_RNA) where: Base-Base interactions energy: -410.117 where: short stacking energy: -164.968 Base-Backbone interact. energy: -0.009 local terms energy: -156.923064 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -47.871 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: 10 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -529.681274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.681274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062472 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -149.950 Base-Backbone interact. energy: -0.383 local terms energy: -141.887662 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -44.350 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.889 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -541.293427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.293427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.555843 (E_RNA) where: Base-Base interactions energy: -393.519 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.541 local terms energy: -147.762033 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -486.084517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.084517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.167260 (E_RNA) where: Base-Base interactions energy: -355.630 where: short stacking energy: -135.900 Base-Backbone interact. energy: -0.504 local terms energy: -136.033073 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -41.172 Dist. restrs. and SS energy: 6.083 (S_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: 42 Temperature: 1.150000 Total energy: -490.632667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.632667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.821574 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -136.684 Base-Backbone interact. energy: 3.460 local terms energy: -139.388406 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -472.523040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.523040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854403 (E_RNA) where: Base-Base interactions energy: -343.725 where: short stacking energy: -127.956 Base-Backbone interact. energy: -0.552 local terms energy: -129.577894 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -438.253447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.253447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.923854 (E_RNA) where: Base-Base interactions energy: -323.532 where: short stacking energy: -126.877 Base-Backbone interact. energy: 0.371 local terms energy: -121.758738 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -30.251 Dist. restrs. and SS energy: 5.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -333.937063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.937063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.498829 (E_RNA) where: Base-Base interactions energy: -237.578 where: short stacking energy: -85.360 Base-Backbone interact. energy: -1.049 local terms energy: -107.871734 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 12.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -327.482877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.482877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.381701 (E_RNA) where: Base-Base interactions energy: -237.004 where: short stacking energy: -80.202 Base-Backbone interact. energy: -1.161 local terms energy: -96.754356 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -584.907012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.907012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074051 (E_RNA) where: Base-Base interactions energy: -417.778 where: short stacking energy: -168.328 Base-Backbone interact. energy: -0.043 local terms energy: -167.253169 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.592 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: 43 Temperature: 0.950000 Total energy: -565.803815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.803815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.017704 (E_RNA) where: Base-Base interactions energy: -408.935 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.003 local terms energy: -157.079996 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -546.373201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.373201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733840 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -159.013 Base-Backbone interact. energy: -0.417 local terms energy: -157.263265 where: bonds (distance) C4'-P energy: -30.100 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -541.193992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.193992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.378295 (E_RNA) where: Base-Base interactions energy: -394.976 where: short stacking energy: -146.179 Base-Backbone interact. energy: -0.204 local terms energy: -151.068773 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -43.642 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.870 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -494.392509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.392509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.725818 (E_RNA) where: Base-Base interactions energy: -360.742 where: short stacking energy: -139.242 Base-Backbone interact. energy: 0.004 local terms energy: -137.987617 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -499.443897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.443897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.845236 (E_RNA) where: Base-Base interactions energy: -366.223 where: short stacking energy: -145.143 Base-Backbone interact. energy: 2.749 local terms energy: -139.371070 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 3.401 (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: 9 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -461.816904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.816904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.374515 (E_RNA) where: Base-Base interactions energy: -337.484 where: short stacking energy: -119.340 Base-Backbone interact. energy: -0.811 local terms energy: -124.079574 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -31.483 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: 8, replica: 7 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -464.471618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.471618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360072 (E_RNA) where: Base-Base interactions energy: -326.890 where: short stacking energy: -129.767 Base-Backbone interact. energy: 0.853 local terms energy: -142.322941 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 3.888 (S_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: 43 Temperature: 1.300000 Total energy: -333.470529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.470529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.500932 (E_RNA) where: Base-Base interactions energy: -250.644 where: short stacking energy: -91.374 Base-Backbone interact. energy: 1.188 local terms energy: -102.044289 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 18.030 (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: 43 Temperature: 1.350000 Total energy: -334.363150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.363150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.304572 (E_RNA) where: Base-Base interactions energy: -254.228 where: short stacking energy: -94.926 Base-Backbone interact. energy: -1.085 local terms energy: -89.990905 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -19.864 Dist. restrs. and SS energy: 10.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -581.070797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.070797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292638 (E_RNA) where: Base-Base interactions energy: -412.241 where: short stacking energy: -162.140 Base-Backbone interact. energy: -0.065 local terms energy: -168.986547 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -51.285 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: 44 Temperature: 0.950000 Total energy: -574.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.185580 (E_RNA) where: Base-Base interactions energy: -415.210 where: short stacking energy: -168.775 Base-Backbone interact. energy: -0.009 local terms energy: -159.053891 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -30.919 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -545.601803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.601803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.861223 (E_RNA) where: Base-Base interactions energy: -388.427 where: short stacking energy: -143.438 Base-Backbone interact. energy: -0.127 local terms energy: -157.307138 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -34.531 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -23.038 tors. eta vs tors. theta energy: -47.610 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -531.514709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.514709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.825134 (E_RNA) where: Base-Base interactions energy: -378.947 where: short stacking energy: -140.043 Base-Backbone interact. energy: -0.096 local terms energy: -153.420986 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -44.091 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -523.542853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.542853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.419379 (E_RNA) where: Base-Base interactions energy: -379.227 where: short stacking energy: -141.591 Base-Backbone interact. energy: 3.370 local terms energy: -148.562394 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -490.899421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.899421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.033042 (E_RNA) where: Base-Base interactions energy: -362.692 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.080 local terms energy: -132.176168 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 3.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -461.413950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.413950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.301092 (E_RNA) where: Base-Base interactions energy: -342.268 where: short stacking energy: -134.016 Base-Backbone interact. energy: -0.385 local terms energy: -121.648114 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 2.887 (S_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: 44 Temperature: 1.250000 Total energy: -466.402288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.402288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.507632 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.547 local terms energy: -128.933434 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -35.457 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -377.577645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.577645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.243497 (E_RNA) where: Base-Base interactions energy: -272.130 where: short stacking energy: -95.736 Base-Backbone interact. energy: -0.565 local terms energy: -113.968875 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 8.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -336.103556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.103556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.579359 (E_RNA) where: Base-Base interactions energy: -254.616 where: short stacking energy: -94.368 Base-Backbone interact. energy: 2.109 local terms energy: -100.072531 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 16.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -584.748503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.748503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.894597 (E_RNA) where: Base-Base interactions energy: -412.993 where: short stacking energy: -169.003 Base-Backbone interact. energy: -0.001 local terms energy: -171.899889 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -50.917 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: 6 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -564.579873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.579873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817504 (E_RNA) where: Base-Base interactions energy: -412.931 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.661 local terms energy: -151.225474 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -48.246 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: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -545.901565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.901565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073759 (E_RNA) where: Base-Base interactions energy: -390.993 where: short stacking energy: -149.608 Base-Backbone interact. energy: -0.259 local terms energy: -155.740262 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -45.987 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -517.935055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.935055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.162378 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -138.152 Base-Backbone interact. energy: -0.386 local terms energy: -131.837420 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -35.846 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: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -526.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.724643 (E_RNA) where: Base-Base interactions energy: -386.256 where: short stacking energy: -150.820 Base-Backbone interact. energy: -0.139 local terms energy: -140.367328 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -28.636 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -466.318669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.318669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.445163 (E_RNA) where: Base-Base interactions energy: -344.678 where: short stacking energy: -122.195 Base-Backbone interact. energy: -0.805 local terms energy: -123.961786 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 3.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -463.413044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.413044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856529 (E_RNA) where: Base-Base interactions energy: -347.679 where: short stacking energy: -129.206 Base-Backbone interact. energy: -0.418 local terms energy: -116.759872 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -476.228227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.228227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.194131 (E_RNA) where: Base-Base interactions energy: -354.193 where: short stacking energy: -132.123 Base-Backbone interact. energy: 2.131 local terms energy: -127.775821 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 2.966 (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: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -376.554713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.554713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.693688 (E_RNA) where: Base-Base interactions energy: -277.883 where: short stacking energy: -95.655 Base-Backbone interact. energy: 9.952 local terms energy: -121.763236 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -25.810 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 13.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -322.460227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.460227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.267716 (E_RNA) where: Base-Base interactions energy: -231.937 where: short stacking energy: -89.768 Base-Backbone interact. energy: 3.788 local terms energy: -105.119163 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 10.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -581.743785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.743785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.572648 (E_RNA) where: Base-Base interactions energy: -409.737 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.470 local terms energy: -172.365795 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -29.944 tors. eta vs tors. theta energy: -51.205 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -565.970624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.970624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.152110 (E_RNA) where: Base-Base interactions energy: -403.234 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.005 local terms energy: -162.912676 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -31.651 flat angles C4'-P-C4' energy: -33.459 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.261 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -547.519015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.519015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.759052 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -156.883 Base-Backbone interact. energy: -0.409 local terms energy: -150.403119 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -47.831 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.091 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -527.322651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.322651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.519555 (E_RNA) where: Base-Base interactions energy: -393.678 where: short stacking energy: -143.849 Base-Backbone interact. energy: -1.354 local terms energy: -132.487722 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -522.676265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.971497 (E_RNA) where: Base-Base interactions energy: -375.146 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.247 local terms energy: -147.577651 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -44.335 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -481.934929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.934929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.522805 (E_RNA) where: Base-Base interactions energy: -349.219 where: short stacking energy: -122.430 Base-Backbone interact. energy: 1.097 local terms energy: -135.400361 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -30.082 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: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -476.882195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.882195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.925172 (E_RNA) where: Base-Base interactions energy: -347.417 where: short stacking energy: -133.017 Base-Backbone interact. energy: -0.534 local terms energy: -136.158137 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 6.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -457.897615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.897615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.742288 (E_RNA) where: Base-Base interactions energy: -357.954 where: short stacking energy: -139.783 Base-Backbone interact. energy: 6.017 local terms energy: -107.268470 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -364.007277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.007277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.109270 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -104.194 Base-Backbone interact. energy: -2.447 local terms energy: -112.030178 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -25.526 Dist. restrs. and SS energy: 10.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -294.656063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.656063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.113121 (E_RNA) where: Base-Base interactions energy: -211.373 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.478 local terms energy: -96.774869 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -18.990 Dist. restrs. and SS energy: 13.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -583.955122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.955122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079254 (E_RNA) where: Base-Base interactions energy: -417.954 where: short stacking energy: -170.374 Base-Backbone interact. energy: -0.625 local terms energy: -165.500265 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -35.061 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -559.722853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.722853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.778666 (E_RNA) where: Base-Base interactions energy: -402.936 where: short stacking energy: -161.316 Base-Backbone interact. energy: -0.002 local terms energy: -157.148768 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -546.931050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.931050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.206558 (E_RNA) where: Base-Base interactions energy: -394.761 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.009 local terms energy: -152.436033 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -47.334 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -535.188428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.188428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.375420 (E_RNA) where: Base-Base interactions energy: -388.737 where: short stacking energy: -147.429 Base-Backbone interact. energy: -0.054 local terms energy: -147.094313 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -48.743 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -511.446294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.446294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.686771 (E_RNA) where: Base-Base interactions energy: -375.447 where: short stacking energy: -134.923 Base-Backbone interact. energy: -0.564 local terms energy: -135.675963 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -487.997234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.997234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.817507 (E_RNA) where: Base-Base interactions energy: -357.577 where: short stacking energy: -131.136 Base-Backbone interact. energy: 1.095 local terms energy: -132.335056 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -39.970 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: 47 Temperature: 1.200000 Total energy: -487.450708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.450708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.958991 (E_RNA) where: Base-Base interactions energy: -357.155 where: short stacking energy: -142.956 Base-Backbone interact. energy: -0.261 local terms energy: -131.542591 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -40.932 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -473.616634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.616634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.155883 (E_RNA) where: Base-Base interactions energy: -344.866 where: short stacking energy: -133.111 Base-Backbone interact. energy: -0.521 local terms energy: -133.136571 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -350.866653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.866653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.262460 (E_RNA) where: Base-Base interactions energy: -243.993 where: short stacking energy: -90.725 Base-Backbone interact. energy: -0.438 local terms energy: -113.831368 where: bonds (distance) C4'-P energy: -25.334 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 7.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -320.839400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.839400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.383161 (E_RNA) where: Base-Base interactions energy: -243.913 where: short stacking energy: -91.657 Base-Backbone interact. energy: 1.211 local terms energy: -101.123161 where: bonds (distance) C4'-P energy: -11.198 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -23.654 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 17.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.441 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -586.957841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.957841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.097625 (E_RNA) where: Base-Base interactions energy: -423.362 where: short stacking energy: -167.780 Base-Backbone interact. energy: -0.001 local terms energy: -163.878719 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -29.254 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -26.108 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -559.762362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.762362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.967979 (E_RNA) where: Base-Base interactions energy: -400.952 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.027 local terms energy: -158.989792 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -556.233241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.233241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.403490 (E_RNA) where: Base-Base interactions energy: -403.680 where: short stacking energy: -162.745 Base-Backbone interact. energy: 0.442 local terms energy: -153.165508 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -48.829 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: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -553.083758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.083758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.464461 (E_RNA) where: Base-Base interactions energy: -396.558 where: short stacking energy: -158.990 Base-Backbone interact. energy: -0.292 local terms energy: -156.616137 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.522 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -463.352167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.352167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.128546 (E_RNA) where: Base-Base interactions energy: -345.221 where: short stacking energy: -128.950 Base-Backbone interact. energy: -0.905 local terms energy: -119.002712 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -28.873 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -502.734951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.734951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.462719 (E_RNA) where: Base-Base interactions energy: -368.213 where: short stacking energy: -139.154 Base-Backbone interact. energy: -1.490 local terms energy: -133.759688 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -35.415 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: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -488.102928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.102928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.329026 (E_RNA) where: Base-Base interactions energy: -356.021 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.351 local terms energy: -133.957365 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -473.665673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.665673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.566064 (E_RNA) where: Base-Base interactions energy: -349.312 where: short stacking energy: -142.750 Base-Backbone interact. energy: -0.669 local terms energy: -126.600102 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -328.561048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.561048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.929544 (E_RNA) where: Base-Base interactions energy: -232.164 where: short stacking energy: -98.787 Base-Backbone interact. energy: 0.258 local terms energy: -113.164642 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -23.995 Dist. restrs. and SS energy: 16.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -325.346818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.346818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.993356 (E_RNA) where: Base-Base interactions energy: -245.468 where: short stacking energy: -96.453 Base-Backbone interact. energy: 4.095 local terms energy: -93.620625 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -10.972 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -22.560 Dist. restrs. and SS energy: 9.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -578.259715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.264299 (E_RNA) where: Base-Base interactions energy: -412.306 where: short stacking energy: -160.498 Base-Backbone interact. energy: -0.093 local terms energy: -165.965646 where: bonds (distance) C4'-P energy: -28.137 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -46.364 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -566.074325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.074325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.252325 (E_RNA) where: Base-Base interactions energy: -399.809 where: short stacking energy: -163.451 Base-Backbone interact. energy: 0.467 local terms energy: -166.910308 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -553.453795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.453795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.208724 (E_RNA) where: Base-Base interactions energy: -401.568 where: short stacking energy: -154.031 Base-Backbone interact. energy: -0.318 local terms energy: -152.323208 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -561.741049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.741049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.940518 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -161.921 Base-Backbone interact. energy: -0.464 local terms energy: -157.512017 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -45.759 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -462.751672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.751672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.735818 (E_RNA) where: Base-Base interactions energy: -334.018 where: short stacking energy: -128.421 Base-Backbone interact. energy: 1.041 local terms energy: -133.759141 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 3.984 (S_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: 49 Temperature: 1.150000 Total energy: -497.322859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.322859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.316818 (E_RNA) where: Base-Base interactions energy: -356.107 where: short stacking energy: -137.939 Base-Backbone interact. energy: -0.360 local terms energy: -141.849278 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -38.107 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: 49 Temperature: 1.200000 Total energy: -486.415498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.415498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.848191 (E_RNA) where: Base-Base interactions energy: -362.269 where: short stacking energy: -136.087 Base-Backbone interact. energy: -0.846 local terms energy: -126.583625 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -466.330445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.330445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605618 (E_RNA) where: Base-Base interactions energy: -341.833 where: short stacking energy: -135.308 Base-Backbone interact. energy: 2.924 local terms energy: -131.917695 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -358.908120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.961541 (E_RNA) where: Base-Base interactions energy: -265.476 where: short stacking energy: -101.408 Base-Backbone interact. energy: 2.088 local terms energy: -106.995588 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -22.159 Dist. restrs. and SS energy: 10.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.421 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -331.595099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.595099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.748856 (E_RNA) where: Base-Base interactions energy: -234.857 where: short stacking energy: -91.913 Base-Backbone interact. energy: 0.849 local terms energy: -108.741524 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 11.154 (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: 50 Temperature: 0.900000 Total energy: -572.370424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.370424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.650343 (E_RNA) where: Base-Base interactions energy: -407.181 where: short stacking energy: -159.837 Base-Backbone interact. energy: -0.124 local terms energy: -165.344872 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -47.483 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -566.287099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.287099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.490657 (E_RNA) where: Base-Base interactions energy: -414.659 where: short stacking energy: -166.975 Base-Backbone interact. energy: -0.285 local terms energy: -151.546884 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -49.502 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -561.217817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.217817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.549880 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -165.664 Base-Backbone interact. energy: -0.007 local terms energy: -151.906309 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -50.581 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -547.091490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.091490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.336187 (E_RNA) where: Base-Base interactions energy: -402.227 where: short stacking energy: -152.724 Base-Backbone interact. energy: -0.280 local terms energy: -146.349337 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -24.346 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -480.509969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.509969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.546596 (E_RNA) where: Base-Base interactions energy: -348.282 where: short stacking energy: -131.508 Base-Backbone interact. energy: -1.408 local terms energy: -133.856640 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -35.610 Dist. restrs. and SS energy: 3.037 (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: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -464.595930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.595930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.955121 (E_RNA) where: Base-Base interactions energy: -330.215 where: short stacking energy: -124.460 Base-Backbone interact. energy: 3.158 local terms energy: -139.898092 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -31.090 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: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -482.647734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.647734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.616676 (E_RNA) where: Base-Base interactions energy: -358.649 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.225 local terms energy: -124.842514 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -472.354256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.354256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.854690 (E_RNA) where: Base-Base interactions energy: -353.991 where: short stacking energy: -136.180 Base-Backbone interact. energy: -0.270 local terms energy: -119.601076 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -35.494 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -340.195688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.195688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.342212 (E_RNA) where: Base-Base interactions energy: -251.170 where: short stacking energy: -78.643 Base-Backbone interact. energy: 1.604 local terms energy: -96.776851 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -7.064 tors. eta vs tors. theta energy: -15.812 Dist. restrs. and SS energy: 6.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -305.616574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.616574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.814382 (E_RNA) where: Base-Base interactions energy: -223.053 where: short stacking energy: -76.751 Base-Backbone interact. energy: -1.380 local terms energy: -93.381543 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -10.627 tors. eta vs tors. theta energy: -15.100 Dist. restrs. and SS energy: 12.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -573.968161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.072922 (E_RNA) where: Base-Base interactions energy: -412.639 where: short stacking energy: -160.040 Base-Backbone interact. energy: -0.008 local terms energy: -161.426439 where: bonds (distance) C4'-P energy: -29.507 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -48.617 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -579.184854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.184854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.408052 (E_RNA) where: Base-Base interactions energy: -420.524 where: short stacking energy: -166.895 Base-Backbone interact. energy: -0.058 local terms energy: -158.876158 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -560.386443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.386443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122406 (E_RNA) where: Base-Base interactions energy: -395.393 where: short stacking energy: -155.384 Base-Backbone interact. energy: -0.532 local terms energy: -165.197340 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -33.417 flat angles C4'-P-C4' energy: -36.511 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -46.099 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: 51 Temperature: 1.050000 Total energy: -557.473323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.473323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.951759 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.095 local terms energy: -155.165697 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -501.043306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.043306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.797605 (E_RNA) where: Base-Base interactions energy: -361.136 where: short stacking energy: -142.881 Base-Backbone interact. energy: -1.893 local terms energy: -140.767818 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 2.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -489.228679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.228679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.192788 (E_RNA) where: Base-Base interactions energy: -349.640 where: short stacking energy: -135.757 Base-Backbone interact. energy: -0.419 local terms energy: -140.133808 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -36.659 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -441.925069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.925069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.154056 (E_RNA) where: Base-Base interactions energy: -323.643 where: short stacking energy: -120.709 Base-Backbone interact. energy: -0.953 local terms energy: -120.557396 where: bonds (distance) C4'-P energy: -21.591 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -483.223159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.223159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.504111 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -134.163 Base-Backbone interact. energy: 2.088 local terms energy: -130.586210 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.750 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 2.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -369.263317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.263317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.619388 (E_RNA) where: Base-Base interactions energy: -281.892 where: short stacking energy: -100.340 Base-Backbone interact. energy: 0.791 local terms energy: -95.517992 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -19.804 Dist. restrs. and SS energy: 7.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -325.353194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.353194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.676648 (E_RNA) where: Base-Base interactions energy: -231.972 where: short stacking energy: -93.036 Base-Backbone interact. energy: 2.449 local terms energy: -114.055853 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 16.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.902 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -576.166255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.166255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.380000 (E_RNA) where: Base-Base interactions energy: -414.570 where: short stacking energy: -168.878 Base-Backbone interact. energy: -0.318 local terms energy: -161.492168 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -50.510 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: 52 Temperature: 0.950000 Total energy: -559.772487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.772487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298345 (E_RNA) where: Base-Base interactions energy: -403.225 where: short stacking energy: -154.322 Base-Backbone interact. energy: -0.069 local terms energy: -157.004337 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -45.568 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: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -554.153066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.153066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.538337 (E_RNA) where: Base-Base interactions energy: -402.249 where: short stacking energy: -155.224 Base-Backbone interact. energy: -0.165 local terms energy: -152.125057 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -566.223655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.223655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.406187 (E_RNA) where: Base-Base interactions energy: -409.527 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.227 local terms energy: -156.652103 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -516.806025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.806025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.398807 (E_RNA) where: Base-Base interactions energy: -375.519 where: short stacking energy: -141.736 Base-Backbone interact. energy: -0.339 local terms energy: -141.741832 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -41.560 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -502.185024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.185024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.285703 (E_RNA) where: Base-Base interactions energy: -359.944 where: short stacking energy: -131.922 Base-Backbone interact. energy: -0.635 local terms energy: -142.706716 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -37.464 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -483.980893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.980893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.512749 (E_RNA) where: Base-Base interactions energy: -356.928 where: short stacking energy: -132.045 Base-Backbone interact. energy: -0.009 local terms energy: -127.575699 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -32.073 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: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -426.023923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.023923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.585953 (E_RNA) where: Base-Base interactions energy: -313.235 where: short stacking energy: -112.301 Base-Backbone interact. energy: -0.060 local terms energy: -115.291030 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -26.693 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: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -329.961789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.961789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.285960 (E_RNA) where: Base-Base interactions energy: -259.272 where: short stacking energy: -94.192 Base-Backbone interact. energy: 0.981 local terms energy: -88.994812 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -26.745 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -8.242 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 17.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -350.070309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.070309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.266713 (E_RNA) where: Base-Base interactions energy: -255.879 where: short stacking energy: -95.245 Base-Backbone interact. energy: 4.477 local terms energy: -107.865380 where: bonds (distance) C4'-P energy: -26.625 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 9.196 (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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -568.925052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.925052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.431873 (E_RNA) where: Base-Base interactions energy: -412.145 where: short stacking energy: -163.189 Base-Backbone interact. energy: -0.008 local terms energy: -157.278318 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -568.989440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.989440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.518515 (E_RNA) where: Base-Base interactions energy: -409.513 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.047 local terms energy: -159.957584 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -558.436092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.436092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.521939 (E_RNA) where: Base-Base interactions energy: -396.615 where: short stacking energy: -147.476 Base-Backbone interact. energy: 0.272 local terms energy: -162.482662 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -26.073 tors. eta vs tors. theta energy: -46.302 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -554.805452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.805452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.930009 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -160.134 Base-Backbone interact. energy: -0.124 local terms energy: -146.089005 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -496.419400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.419400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.710161 (E_RNA) where: Base-Base interactions energy: -366.123 where: short stacking energy: -142.799 Base-Backbone interact. energy: -0.594 local terms energy: -132.992987 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 3.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -508.817729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.817729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.743622 (E_RNA) where: Base-Base interactions energy: -374.456 where: short stacking energy: -144.352 Base-Backbone interact. energy: 0.991 local terms energy: -136.278714 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -39.110 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -469.274449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.274449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.731458 (E_RNA) where: Base-Base interactions energy: -349.268 where: short stacking energy: -134.143 Base-Backbone interact. energy: -0.315 local terms energy: -124.379546 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -32.157 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -441.933714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.933714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.504771 (E_RNA) where: Base-Base interactions energy: -326.839 where: short stacking energy: -114.661 Base-Backbone interact. energy: -0.811 local terms energy: -118.854475 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -28.061 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: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -321.907991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.907991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.267930 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -88.637 Base-Backbone interact. energy: 6.499 local terms energy: -87.443388 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -11.240 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -18.433 Dist. restrs. and SS energy: 13.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -344.942764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.942764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.104087 (E_RNA) where: Base-Base interactions energy: -256.174 where: short stacking energy: -86.416 Base-Backbone interact. energy: 0.035 local terms energy: -95.965918 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -20.363 Dist. restrs. and SS energy: 7.161 (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: 54 Temperature: 0.900000 Total energy: -579.072857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.072857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236912 (E_RNA) where: Base-Base interactions energy: -414.768 where: short stacking energy: -164.923 Base-Backbone interact. energy: -0.001 local terms energy: -164.468875 where: bonds (distance) C4'-P energy: -30.032 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -24.100 tors. eta vs tors. theta energy: -45.986 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -569.053128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.053128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.228287 (E_RNA) where: Base-Base interactions energy: -416.139 where: short stacking energy: -168.047 Base-Backbone interact. energy: -0.005 local terms energy: -153.084328 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -566.060204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.060204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.602639 (E_RNA) where: Base-Base interactions energy: -405.627 where: short stacking energy: -165.476 Base-Backbone interact. energy: -0.004 local terms energy: -164.277755 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -52.459 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -561.988360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.988360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.005325 (E_RNA) where: Base-Base interactions energy: -406.763 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.398 local terms energy: -154.844809 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -48.212 Dist. restrs. and SS energy: 0.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -507.564395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.564395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.449269 (E_RNA) where: Base-Base interactions energy: -371.518 where: short stacking energy: -137.500 Base-Backbone interact. energy: -1.066 local terms energy: -135.865310 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -489.387516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.387516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.619117 (E_RNA) where: Base-Base interactions energy: -360.527 where: short stacking energy: -131.732 Base-Backbone interact. energy: 0.389 local terms energy: -129.481893 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -459.718502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.718502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.537194 (E_RNA) where: Base-Base interactions energy: -340.815 where: short stacking energy: -130.038 Base-Backbone interact. energy: -1.730 local terms energy: -119.992081 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -30.980 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -470.401801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.401801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.953105 (E_RNA) where: Base-Base interactions energy: -340.426 where: short stacking energy: -128.356 Base-Backbone interact. energy: -1.182 local terms energy: -132.345005 where: bonds (distance) C4'-P energy: -22.650 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -29.255 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 3.551 (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: 54 Temperature: 1.300000 Total energy: -390.731756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.731756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.781785 (E_RNA) where: Base-Base interactions energy: -298.713 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.234 local terms energy: -101.453277 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 7.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -314.474041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.474041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830659 (E_RNA) where: Base-Base interactions energy: -238.265 where: short stacking energy: -89.495 Base-Backbone interact. energy: -0.157 local terms energy: -90.394972 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -7.435 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 12.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.987 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -582.788573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.788573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.088346 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -166.023 Base-Backbone interact. energy: -0.001 local terms energy: -168.559335 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -46.676 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: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -572.085293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.085293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.249438 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -167.709 Base-Backbone interact. energy: -0.095 local terms energy: -158.636558 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -49.863 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -567.487319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.487319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.777101 (E_RNA) where: Base-Base interactions energy: -405.962 where: short stacking energy: -157.676 Base-Backbone interact. energy: -0.002 local terms energy: -162.227763 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.505 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -560.742697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.742697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.913188 (E_RNA) where: Base-Base interactions energy: -412.047 where: short stacking energy: -167.363 Base-Backbone interact. energy: -0.004 local terms energy: -148.910631 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -25.503 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -50.929 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -522.539581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.539581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.388768 (E_RNA) where: Base-Base interactions energy: -382.594 where: short stacking energy: -142.783 Base-Backbone interact. energy: -1.571 local terms energy: -139.223472 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.546 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: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -485.695405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.695405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.311881 (E_RNA) where: Base-Base interactions energy: -364.482 where: short stacking energy: -128.577 Base-Backbone interact. energy: 1.139 local terms energy: -123.270327 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -456.697385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.697385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.771144 (E_RNA) where: Base-Base interactions energy: -333.894 where: short stacking energy: -134.992 Base-Backbone interact. energy: 0.201 local terms energy: -127.077666 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 4.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -490.329556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.329556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.025673 (E_RNA) where: Base-Base interactions energy: -352.916 where: short stacking energy: -126.993 Base-Backbone interact. energy: 0.833 local terms energy: -138.942820 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -392.664217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.664217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.092756 (E_RNA) where: Base-Base interactions energy: -301.446 where: short stacking energy: -117.072 Base-Backbone interact. energy: -1.457 local terms energy: -95.190090 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -17.730 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -25.230 Dist. restrs. and SS energy: 5.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -314.224186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.224186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.630823 (E_RNA) where: Base-Base interactions energy: -253.344 where: short stacking energy: -89.998 Base-Backbone interact. energy: -1.905 local terms energy: -79.484181 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 20.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -575.775173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.775173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.862955 (E_RNA) where: Base-Base interactions energy: -409.402 where: short stacking energy: -167.089 Base-Backbone interact. energy: -0.212 local terms energy: -166.249021 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -28.343 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -50.757 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: 56 Temperature: 0.950000 Total energy: -572.718920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.718920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.014797 (E_RNA) where: Base-Base interactions energy: -412.468 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.027 local terms energy: -160.519605 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -554.562428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.562428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.246109 (E_RNA) where: Base-Base interactions energy: -396.498 where: short stacking energy: -158.251 Base-Backbone interact. energy: -0.175 local terms energy: -158.572834 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -30.584 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.345 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: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -558.892243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.892243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.100951 (E_RNA) where: Base-Base interactions energy: -408.182 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.003 local terms energy: -150.916316 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -46.222 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -521.051933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.051933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.550281 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -148.282 Base-Backbone interact. energy: -1.351 local terms energy: -134.842243 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -37.984 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -489.633568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.633568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.942017 (E_RNA) where: Base-Base interactions energy: -359.321 where: short stacking energy: -129.145 Base-Backbone interact. energy: -1.197 local terms energy: -130.423999 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -30.788 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -481.355837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.355837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.188744 (E_RNA) where: Base-Base interactions energy: -350.399 where: short stacking energy: -132.047 Base-Backbone interact. energy: -1.084 local terms energy: -133.705709 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -23.549 tors. eta vs tors. theta energy: -39.267 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: 8, replica: 9 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -445.464414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.464414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.026439 (E_RNA) where: Base-Base interactions energy: -324.933 where: short stacking energy: -123.485 Base-Backbone interact. energy: -0.589 local terms energy: -124.504695 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -31.089 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -425.939027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.939027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.890976 (E_RNA) where: Base-Base interactions energy: -316.493 where: short stacking energy: -125.094 Base-Backbone interact. energy: 2.767 local terms energy: -116.164479 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -309.608526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.608526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.175770 (E_RNA) where: Base-Base interactions energy: -243.025 where: short stacking energy: -93.644 Base-Backbone interact. energy: -1.092 local terms energy: -74.059080 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -12.159 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -582.766702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.766702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.867079 (E_RNA) where: Base-Base interactions energy: -422.736 where: short stacking energy: -171.287 Base-Backbone interact. energy: -0.042 local terms energy: -160.089934 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -564.694773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.990348 (E_RNA) where: Base-Base interactions energy: -410.014 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.001 local terms energy: -154.976004 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -562.429118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.429118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737287 (E_RNA) where: Base-Base interactions energy: -404.782 where: short stacking energy: -159.328 Base-Backbone interact. energy: -0.598 local terms energy: -157.357693 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.095 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: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -564.313912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.433424 (E_RNA) where: Base-Base interactions energy: -402.300 where: short stacking energy: -160.078 Base-Backbone interact. energy: -0.002 local terms energy: -162.219539 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.343 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -517.723895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.723895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.437494 (E_RNA) where: Base-Base interactions energy: -376.019 where: short stacking energy: -143.930 Base-Backbone interact. energy: -0.614 local terms energy: -141.805375 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -22.664 tors. eta vs tors. theta energy: -37.222 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: 6, replica: 7 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -494.903215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.903215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.352998 (E_RNA) where: Base-Base interactions energy: -364.553 where: short stacking energy: -132.210 Base-Backbone interact. energy: 0.017 local terms energy: -133.816091 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -493.423371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.423371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.402355 (E_RNA) where: Base-Base interactions energy: -365.980 where: short stacking energy: -134.281 Base-Backbone interact. energy: -0.361 local terms energy: -128.060954 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -35.659 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: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -450.099687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.099687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.280870 (E_RNA) where: Base-Base interactions energy: -324.015 where: short stacking energy: -122.064 Base-Backbone interact. energy: -0.243 local terms energy: -134.023143 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -32.624 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 8.181 (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: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -431.822785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.822785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.825174 (E_RNA) where: Base-Base interactions energy: -331.166 where: short stacking energy: -118.589 Base-Backbone interact. energy: 0.019 local terms energy: -105.678692 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -27.120 Dist. restrs. and SS energy: 5.002 (S_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: 57 Temperature: 1.350000 Total energy: -310.815494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.815494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.412947 (E_RNA) where: Base-Base interactions energy: -218.237 where: short stacking energy: -90.774 Base-Backbone interact. energy: -1.214 local terms energy: -107.492465 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 15.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -580.737770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.933021 (E_RNA) where: Base-Base interactions energy: -420.065 where: short stacking energy: -166.207 Base-Backbone interact. energy: -0.042 local terms energy: -160.826633 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -571.932810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.932810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.161263 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -162.076 Base-Backbone interact. energy: -0.001 local terms energy: -168.499825 where: bonds (distance) C4'-P energy: -30.601 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -50.730 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: 58 Temperature: 1.000000 Total energy: -554.643244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.643244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.241262 (E_RNA) where: Base-Base interactions energy: -400.821 where: short stacking energy: -162.650 Base-Backbone interact. energy: -0.549 local terms energy: -153.871561 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -46.397 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -555.830659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.830659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.119037 (E_RNA) where: Base-Base interactions energy: -399.320 where: short stacking energy: -159.370 Base-Backbone interact. energy: -0.002 local terms energy: -156.797519 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -523.420093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.420093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.974524 (E_RNA) where: Base-Base interactions energy: -386.648 where: short stacking energy: -142.872 Base-Backbone interact. energy: 2.580 local terms energy: -139.906711 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -33.715 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: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -508.870621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.870621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.318920 (E_RNA) where: Base-Base interactions energy: -371.150 where: short stacking energy: -140.267 Base-Backbone interact. energy: -0.528 local terms energy: -137.641288 where: bonds (distance) C4'-P energy: -27.448 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -29.935 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -35.202 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -482.800590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.800590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.308316 (E_RNA) where: Base-Base interactions energy: -349.929 where: short stacking energy: -128.296 Base-Backbone interact. energy: -1.107 local terms energy: -132.272609 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -33.943 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: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -447.069881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.069881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.938017 (E_RNA) where: Base-Base interactions energy: -326.938 where: short stacking energy: -125.013 Base-Backbone interact. energy: 2.020 local terms energy: -124.020751 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.292 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -32.051 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: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -455.427188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.427188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.141866 (E_RNA) where: Base-Base interactions energy: -331.161 where: short stacking energy: -126.088 Base-Backbone interact. energy: 3.603 local terms energy: -132.411888 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 3.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -323.745290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.745290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.497203 (E_RNA) where: Base-Base interactions energy: -229.673 where: short stacking energy: -90.749 Base-Backbone interact. energy: -1.010 local terms energy: -102.401750 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 8.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -578.281297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.281297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.679082 (E_RNA) where: Base-Base interactions energy: -414.344 where: short stacking energy: -165.496 Base-Backbone interact. energy: -0.041 local terms energy: -164.293394 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -47.915 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -577.783987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.783987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.814467 (E_RNA) where: Base-Base interactions energy: -414.327 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.002 local terms energy: -163.485597 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -25.332 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -565.697952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.697952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.809672 (E_RNA) where: Base-Base interactions energy: -404.958 where: short stacking energy: -161.015 Base-Backbone interact. energy: -0.005 local terms energy: -161.651369 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -23.666 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -554.551764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.551764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.939963 (E_RNA) where: Base-Base interactions energy: -397.626 where: short stacking energy: -156.391 Base-Backbone interact. energy: -0.035 local terms energy: -157.278216 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -511.311572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.311572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.350612 (E_RNA) where: Base-Base interactions energy: -373.660 where: short stacking energy: -139.301 Base-Backbone interact. energy: -1.992 local terms energy: -137.699153 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -38.132 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -504.062067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.062067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.906270 (E_RNA) where: Base-Base interactions energy: -369.383 where: short stacking energy: -134.452 Base-Backbone interact. energy: 2.672 local terms energy: -138.195604 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -498.117904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.720095 (E_RNA) where: Base-Base interactions energy: -364.066 where: short stacking energy: -127.846 Base-Backbone interact. energy: -0.725 local terms energy: -133.928948 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -30.754 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: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -477.370632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.370632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.395980 (E_RNA) where: Base-Base interactions energy: -344.374 where: short stacking energy: -125.559 Base-Backbone interact. energy: -0.548 local terms energy: -133.473995 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -34.362 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: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -430.122622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.122622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.961467 (E_RNA) where: Base-Base interactions energy: -316.022 where: short stacking energy: -121.882 Base-Backbone interact. energy: -0.850 local terms energy: -118.089713 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 4.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -285.273433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.273433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.518458 (E_RNA) where: Base-Base interactions energy: -202.812 where: short stacking energy: -69.254 Base-Backbone interact. energy: 0.586 local terms energy: -95.292758 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -16.861 Dist. restrs. and SS energy: 12.245 (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: 60 Temperature: 0.900000 Total energy: -580.257735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.257735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.533308 (E_RNA) where: Base-Base interactions energy: -415.545 where: short stacking energy: -170.775 Base-Backbone interact. energy: -0.028 local terms energy: -165.712215 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -569.048272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.048272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.189413 (E_RNA) where: Base-Base interactions energy: -410.213 where: short stacking energy: -168.774 Base-Backbone interact. energy: -0.212 local terms energy: -158.764915 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -47.935 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -561.626490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.626490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.219223 (E_RNA) where: Base-Base interactions energy: -404.464 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.030 local terms energy: -157.725460 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -561.748746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.095120 (E_RNA) where: Base-Base interactions energy: -399.310 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.652 local terms energy: -162.627092 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -33.106 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -511.553668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.553668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.075928 (E_RNA) where: Base-Base interactions energy: -385.864 where: short stacking energy: -145.628 Base-Backbone interact. energy: -0.194 local terms energy: -126.018539 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -37.281 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -513.305471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.305471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.941162 (E_RNA) where: Base-Base interactions energy: -374.814 where: short stacking energy: -138.263 Base-Backbone interact. energy: 4.428 local terms energy: -144.554812 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -486.517372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.517372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.867136 (E_RNA) where: Base-Base interactions energy: -345.573 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.050 local terms energy: -142.244282 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -31.888 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -477.742199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.742199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.920282 (E_RNA) where: Base-Base interactions energy: -344.317 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.250 local terms energy: -134.352898 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -428.047455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.047455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.250060 (E_RNA) where: Base-Base interactions energy: -306.825 where: short stacking energy: -126.490 Base-Backbone interact. energy: -0.119 local terms energy: -126.306160 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -31.696 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: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -319.644726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.644726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.904708 (E_RNA) where: Base-Base interactions energy: -234.859 where: short stacking energy: -81.392 Base-Backbone interact. energy: 2.338 local terms energy: -94.383508 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -19.405 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -21.185 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: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -573.252852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.252852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.461446 (E_RNA) where: Base-Base interactions energy: -410.823 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.537 local terms energy: -162.101204 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -33.804 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -574.985984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398306 (E_RNA) where: Base-Base interactions energy: -417.916 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.021 local terms energy: -157.461188 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -31.318 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -46.750 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: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -562.039339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.039339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.206775 (E_RNA) where: Base-Base interactions energy: -412.682 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.003 local terms energy: -149.521542 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -47.241 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: 6 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -550.128897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.128897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.825493 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -159.510 Base-Backbone interact. energy: -0.020 local terms energy: -151.923804 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -49.084 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: 61 Temperature: 1.100000 Total energy: -508.942372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.942372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.725917 (E_RNA) where: Base-Base interactions energy: -374.893 where: short stacking energy: -141.676 Base-Backbone interact. energy: 1.061 local terms energy: -135.893326 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -38.695 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: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -504.465963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.465963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.158264 (E_RNA) where: Base-Base interactions energy: -370.908 where: short stacking energy: -135.989 Base-Backbone interact. energy: 0.914 local terms energy: -135.557970 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -511.090269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.090269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.688647 (E_RNA) where: Base-Base interactions energy: -388.354 where: short stacking energy: -139.940 Base-Backbone interact. energy: 1.273 local terms energy: -124.607809 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -422.331013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.331013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.761052 (E_RNA) where: Base-Base interactions energy: -316.101 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.563 local terms energy: -108.135500 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -455.055067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.055067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.822213 (E_RNA) where: Base-Base interactions energy: -343.740 where: short stacking energy: -129.984 Base-Backbone interact. energy: -0.316 local terms energy: -113.766499 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 2.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -316.794325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.794325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.301853 (E_RNA) where: Base-Base interactions energy: -229.921 where: short stacking energy: -80.940 Base-Backbone interact. energy: -0.956 local terms energy: -98.424264 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -23.036 Dist. restrs. and SS energy: 12.508 (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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -573.820958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.820958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.973137 (E_RNA) where: Base-Base interactions energy: -413.684 where: short stacking energy: -161.831 Base-Backbone interact. energy: -0.004 local terms energy: -160.284747 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -587.319587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.319587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391116 (E_RNA) where: Base-Base interactions energy: -413.116 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.005 local terms energy: -174.270546 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -50.709 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: 3, replica: 6 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -560.595283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.595283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718695 (E_RNA) where: Base-Base interactions energy: -405.288 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.470 local terms energy: -154.961024 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -49.787 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -568.051871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.051871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.562330 (E_RNA) where: Base-Base interactions energy: -414.120 where: short stacking energy: -166.795 Base-Backbone interact. energy: -0.082 local terms energy: -154.360381 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -37.332 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -51.387 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -516.164416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.164416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.248408 (E_RNA) where: Base-Base interactions energy: -390.683 where: short stacking energy: -141.965 Base-Backbone interact. energy: -1.793 local terms energy: -123.772252 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -36.771 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -492.216823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.216823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.634868 (E_RNA) where: Base-Base interactions energy: -362.727 where: short stacking energy: -135.650 Base-Backbone interact. energy: 0.809 local terms energy: -131.039080 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -503.601963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.601963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.939501 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -140.155 Base-Backbone interact. energy: -0.922 local terms energy: -129.715041 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -455.907576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.907576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.626668 (E_RNA) where: Base-Base interactions energy: -342.032 where: short stacking energy: -130.669 Base-Backbone interact. energy: 1.914 local terms energy: -118.508821 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 2.719 (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: 62 Temperature: 1.300000 Total energy: -460.661604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.661604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.222856 (E_RNA) where: Base-Base interactions energy: -341.164 where: short stacking energy: -121.780 Base-Backbone interact. energy: 3.379 local terms energy: -125.293549 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -315.768381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.768381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.116187 (E_RNA) where: Base-Base interactions energy: -228.842 where: short stacking energy: -91.418 Base-Backbone interact. energy: 0.348 local terms energy: -98.622029 where: bonds (distance) C4'-P energy: -19.439 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 11.348 (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: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -585.511028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.511028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.669851 (E_RNA) where: Base-Base interactions energy: -415.568 where: short stacking energy: -167.215 Base-Backbone interact. energy: -0.351 local terms energy: -169.750961 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -31.853 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -25.401 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -570.714885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.714885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.954336 (E_RNA) where: Base-Base interactions energy: -408.937 where: short stacking energy: -161.612 Base-Backbone interact. energy: -0.005 local terms energy: -162.012342 where: bonds (distance) C4'-P energy: -32.875 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -48.337 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: 63 Temperature: 1.000000 Total energy: -570.469816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.469816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.555320 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.007 local terms energy: -155.870603 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -33.895 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.648 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: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -547.855434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.855434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.327509 (E_RNA) where: Base-Base interactions energy: -392.175 where: short stacking energy: -154.119 Base-Backbone interact. energy: 0.016 local terms energy: -156.168316 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -47.404 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -515.522778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.522778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.584331 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -148.403 Base-Backbone interact. energy: 0.279 local terms energy: -146.009224 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -38.556 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: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -491.251277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.251277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.245540 (E_RNA) where: Base-Base interactions energy: -365.458 where: short stacking energy: -131.904 Base-Backbone interact. energy: -1.247 local terms energy: -125.540923 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -31.090 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: 63 Temperature: 1.200000 Total energy: -491.898999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.898999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.937259 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -140.753 Base-Backbone interact. energy: 0.503 local terms energy: -121.792325 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -32.885 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -482.255756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.255756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.016289 (E_RNA) where: Base-Base interactions energy: -347.138 where: short stacking energy: -127.688 Base-Backbone interact. energy: -1.368 local terms energy: -134.510532 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -36.420 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: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -433.982731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.982731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.695953 (E_RNA) where: Base-Base interactions energy: -317.156 where: short stacking energy: -111.788 Base-Backbone interact. energy: 0.074 local terms energy: -117.613828 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -26.620 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -315.996072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.996072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.156148 (E_RNA) where: Base-Base interactions energy: -214.753 where: short stacking energy: -81.250 Base-Backbone interact. energy: 1.046 local terms energy: -118.448789 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -28.668 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 16.160 (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: 64 Temperature: 0.900000 Total energy: -579.501427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.501427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.651048 (E_RNA) where: Base-Base interactions energy: -414.979 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.001 local terms energy: -164.670992 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -34.714 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -573.870840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.870840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782534 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.006 local terms energy: -158.595996 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -556.905394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.905394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.992637 (E_RNA) where: Base-Base interactions energy: -401.932 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.006 local terms energy: -155.055483 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -26.594 tors. eta vs tors. theta energy: -49.395 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: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -562.431955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.071642 (E_RNA) where: Base-Base interactions energy: -411.574 where: short stacking energy: -166.740 Base-Backbone interact. energy: -0.010 local terms energy: -151.487605 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -46.145 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -502.890121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.890121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195763 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -132.188 Base-Backbone interact. energy: 0.809 local terms energy: -133.436434 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -33.308 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -501.755415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.755415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.779234 (E_RNA) where: Base-Base interactions energy: -372.046 where: short stacking energy: -144.332 Base-Backbone interact. energy: -1.154 local terms energy: -130.578835 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -491.045601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.045601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.797105 (E_RNA) where: Base-Base interactions energy: -374.399 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.371 local terms energy: -117.026592 where: bonds (distance) C4'-P energy: -13.781 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -15.679 tors. eta vs tors. theta energy: -35.444 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: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -478.104664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.104664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.621713 (E_RNA) where: Base-Base interactions energy: -364.143 where: short stacking energy: -136.915 Base-Backbone interact. energy: 7.309 local terms energy: -122.530796 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -33.424 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -437.022091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.022091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.058640 (E_RNA) where: Base-Base interactions energy: -320.226 where: short stacking energy: -119.169 Base-Backbone interact. energy: 0.888 local terms energy: -121.720968 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -29.794 Dist. restrs. and SS energy: 4.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -326.877037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.877037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.226385 (E_RNA) where: Base-Base interactions energy: -239.129 where: short stacking energy: -85.169 Base-Backbone interact. energy: 4.757 local terms energy: -103.854456 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -18.374 Dist. restrs. and SS energy: 11.349 (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: 65 Temperature: 0.900000 Total energy: -582.874831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.874831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334907 (E_RNA) where: Base-Base interactions energy: -419.517 where: short stacking energy: -170.097 Base-Backbone interact. energy: -0.590 local terms energy: -163.228135 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -50.010 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -570.472190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.670910 (E_RNA) where: Base-Base interactions energy: -418.012 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.002 local terms energy: -152.656310 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -51.024 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: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -571.746217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.746217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.895058 (E_RNA) where: Base-Base interactions energy: -409.264 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.002 local terms energy: -162.629006 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -560.379810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.379810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.569272 (E_RNA) where: Base-Base interactions energy: -408.539 where: short stacking energy: -160.358 Base-Backbone interact. energy: -0.009 local terms energy: -152.021134 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -29.531 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -501.973312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.973312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.873690 (E_RNA) where: Base-Base interactions energy: -360.068 where: short stacking energy: -138.329 Base-Backbone interact. energy: 0.690 local terms energy: -143.495784 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -500.969404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.969404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.912951 (E_RNA) where: Base-Base interactions energy: -359.282 where: short stacking energy: -135.575 Base-Backbone interact. energy: 0.082 local terms energy: -142.712744 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -30.207 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -487.155154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.155154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.513073 (E_RNA) where: Base-Base interactions energy: -367.080 where: short stacking energy: -140.188 Base-Backbone interact. energy: 0.989 local terms energy: -121.422010 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -457.526318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.526318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.882289 (E_RNA) where: Base-Base interactions energy: -333.171 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.492 local terms energy: -125.218844 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 1.356 (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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -485.256436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.256436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.648807 (E_RNA) where: Base-Base interactions energy: -369.310 where: short stacking energy: -132.162 Base-Backbone interact. energy: 0.809 local terms energy: -118.360403 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -28.919 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -351.733022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.733022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.505439 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -91.293 Base-Backbone interact. energy: -0.990 local terms energy: -95.702146 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -20.902 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 3.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -577.840174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.840174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.868286 (E_RNA) where: Base-Base interactions energy: -414.951 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.023 local terms energy: -162.894871 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -571.505012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.505012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.743693 (E_RNA) where: Base-Base interactions energy: -412.329 where: short stacking energy: -164.278 Base-Backbone interact. energy: -0.043 local terms energy: -159.371528 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -50.269 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -563.074003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.074003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153965 (E_RNA) where: Base-Base interactions energy: -410.563 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.004 local terms energy: -152.586359 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -564.903758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.361464 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -161.156 Base-Backbone interact. energy: -0.292 local terms energy: -155.917931 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -46.965 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -508.258384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.258384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.406652 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.354 local terms energy: -139.068867 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -32.188 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -504.096672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.096672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.292408 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -142.669 Base-Backbone interact. energy: 3.245 local terms energy: -137.310015 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -27.667 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -489.267300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.267300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.557568 (E_RNA) where: Base-Base interactions energy: -366.311 where: short stacking energy: -132.282 Base-Backbone interact. energy: 0.294 local terms energy: -125.297389 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.757 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -452.267589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.267589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.830940 (E_RNA) where: Base-Base interactions energy: -347.464 where: short stacking energy: -136.290 Base-Backbone interact. energy: -0.227 local terms energy: -108.139950 where: bonds (distance) C4'-P energy: -14.481 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 3.563 (S_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: 66 Temperature: 1.300000 Total energy: -475.215853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.215853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.021384 (E_RNA) where: Base-Base interactions energy: -351.746 where: short stacking energy: -128.260 Base-Backbone interact. energy: 1.558 local terms energy: -125.841404 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -31.334 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -340.546612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.546612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.502477 (E_RNA) where: Base-Base interactions energy: -247.532 where: short stacking energy: -92.842 Base-Backbone interact. energy: 0.333 local terms energy: -106.303104 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 12.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -578.233818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.233818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.038996 (E_RNA) where: Base-Base interactions energy: -405.763 where: short stacking energy: -163.265 Base-Backbone interact. energy: -0.397 local terms energy: -172.878663 where: bonds (distance) C4'-P energy: -29.575 bonds (distance) P-C4' energy: -32.370 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -49.683 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: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -564.518803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.518803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754372 (E_RNA) where: Base-Base interactions energy: -408.429 where: short stacking energy: -160.204 Base-Backbone interact. energy: -0.027 local terms energy: -156.298742 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -48.800 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: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -564.130452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.130452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.456131 (E_RNA) where: Base-Base interactions energy: -403.245 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.001 local terms energy: -161.209887 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -555.081100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.269748 (E_RNA) where: Base-Base interactions energy: -405.180 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.001 local terms energy: -150.188686 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -519.575827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.575827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.994666 (E_RNA) where: Base-Base interactions energy: -371.121 where: short stacking energy: -144.808 Base-Backbone interact. energy: -0.134 local terms energy: -149.739802 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -25.386 flat angles C4'-P-C4' energy: -31.236 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -40.561 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -516.311898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.311898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.684599 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -145.708 Base-Backbone interact. energy: 1.451 local terms energy: -133.560194 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -40.820 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: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -492.803388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.803388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.234548 (E_RNA) where: Base-Base interactions energy: -362.982 where: short stacking energy: -129.899 Base-Backbone interact. energy: 1.618 local terms energy: -131.870695 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -37.333 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -449.081796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.081796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.809508 (E_RNA) where: Base-Base interactions energy: -330.782 where: short stacking energy: -119.833 Base-Backbone interact. energy: 0.673 local terms energy: -122.700731 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -29.321 Dist. restrs. and SS energy: 3.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -466.685456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.685456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.359747 (E_RNA) where: Base-Base interactions energy: -340.719 where: short stacking energy: -124.750 Base-Backbone interact. energy: 4.409 local terms energy: -131.050379 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -29.016 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -372.112174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.112174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.975562 (E_RNA) where: Base-Base interactions energy: -282.798 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.965 local terms energy: -94.211857 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -17.163 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -23.137 Dist. restrs. and SS energy: 5.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -572.751727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.751727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.980083 (E_RNA) where: Base-Base interactions energy: -416.840 where: short stacking energy: -164.265 Base-Backbone interact. energy: -0.813 local terms energy: -155.327355 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -33.888 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -46.938 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: 68 Temperature: 0.950000 Total energy: -570.382499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.382499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.801762 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -164.178 Base-Backbone interact. energy: -0.122 local terms energy: -160.850433 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -34.739 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -48.586 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -551.813644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.813644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.121821 (E_RNA) where: Base-Base interactions energy: -410.822 where: short stacking energy: -160.880 Base-Backbone interact. energy: -0.001 local terms energy: -141.298138 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -46.184 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -550.816682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.816682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.172110 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -153.175 Base-Backbone interact. energy: -0.215 local terms energy: -154.107590 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -29.735 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -47.767 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -513.374508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.374508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.823842 (E_RNA) where: Base-Base interactions energy: -376.021 where: short stacking energy: -142.860 Base-Backbone interact. energy: 0.159 local terms energy: -137.961296 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -40.831 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -511.299753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.794848 (E_RNA) where: Base-Base interactions energy: -379.073 where: short stacking energy: -148.750 Base-Backbone interact. energy: 0.178 local terms energy: -132.900248 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -33.915 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: 4 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -498.718945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.718945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305837 (E_RNA) where: Base-Base interactions energy: -363.931 where: short stacking energy: -135.306 Base-Backbone interact. energy: -1.541 local terms energy: -133.833605 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -17.907 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -39.801 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -448.290647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.290647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.618669 (E_RNA) where: Base-Base interactions energy: -333.694 where: short stacking energy: -123.635 Base-Backbone interact. energy: -0.193 local terms energy: -117.731394 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -33.522 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -437.033077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.033077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.861271 (E_RNA) where: Base-Base interactions energy: -319.603 where: short stacking energy: -120.644 Base-Backbone interact. energy: 0.697 local terms energy: -120.319478 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -445.790987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.790987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.368051 (E_RNA) where: Base-Base interactions energy: -325.365 where: short stacking energy: -117.759 Base-Backbone interact. energy: -1.151 local terms energy: -123.851850 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 4.577 (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: 69 Temperature: 0.900000 Total energy: -569.276029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.276029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.436119 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -161.836 Base-Backbone interact. energy: -0.124 local terms energy: -155.726733 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -31.220 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -568.898933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.898933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.921156 (E_RNA) where: Base-Base interactions energy: -402.728 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.124 local terms energy: -166.069136 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.998 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: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -568.245882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.245882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.554650 (E_RNA) where: Base-Base interactions energy: -410.675 where: short stacking energy: -162.782 Base-Backbone interact. energy: -0.011 local terms energy: -158.497874 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -546.556263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.556263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.774904 (E_RNA) where: Base-Base interactions energy: -387.349 where: short stacking energy: -152.604 Base-Backbone interact. energy: -0.003 local terms energy: -159.422998 where: bonds (distance) C4'-P energy: -29.763 bonds (distance) P-C4' energy: -31.850 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -44.090 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -518.345610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.345610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.391678 (E_RNA) where: Base-Base interactions energy: -371.064 where: short stacking energy: -140.235 Base-Backbone interact. energy: 2.943 local terms energy: -151.271189 where: bonds (distance) C4'-P energy: -29.323 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -36.353 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -501.840493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.840493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399989 (E_RNA) where: Base-Base interactions energy: -360.080 where: short stacking energy: -128.203 Base-Backbone interact. energy: -1.306 local terms energy: -141.013797 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -33.859 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: 4 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -484.874482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.874482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.842366 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -139.733 Base-Backbone interact. energy: 0.018 local terms energy: -125.847380 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 2.968 (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: 9 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -443.997293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.997293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.212339 (E_RNA) where: Base-Base interactions energy: -315.653 where: short stacking energy: -107.663 Base-Backbone interact. energy: -0.407 local terms energy: -131.152268 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -31.152 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -438.418307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.418307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.266882 (E_RNA) where: Base-Base interactions energy: -325.111 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.295 local terms energy: -116.861166 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 3.849 (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: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -453.779335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.779335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.049267 (E_RNA) where: Base-Base interactions energy: -335.245 where: short stacking energy: -124.390 Base-Backbone interact. energy: -1.499 local terms energy: -120.305053 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 3.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -579.349352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.349352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439062 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -166.807 Base-Backbone interact. energy: -0.003 local terms energy: -164.748738 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -20.058 tors. eta vs tors. theta energy: -49.595 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: 70 Temperature: 0.950000 Total energy: -566.546173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.546173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.470916 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -156.365 Base-Backbone interact. energy: -0.027 local terms energy: -159.124596 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -47.914 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -562.113685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.113685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.274724 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -159.466 Base-Backbone interact. energy: -0.143 local terms energy: -162.685658 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.622 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: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -547.616836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.852772 (E_RNA) where: Base-Base interactions energy: -395.352 where: short stacking energy: -158.625 Base-Backbone interact. energy: -0.084 local terms energy: -152.416927 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -26.229 tors. eta vs tors. theta energy: -46.260 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: 5 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -516.685695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.685695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.281673 (E_RNA) where: Base-Base interactions energy: -379.096 where: short stacking energy: -144.345 Base-Backbone interact. energy: 0.108 local terms energy: -138.294212 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -518.763253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.763253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.028361 (E_RNA) where: Base-Base interactions energy: -379.192 where: short stacking energy: -142.197 Base-Backbone interact. energy: 0.363 local terms energy: -140.199844 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -481.291435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.291435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.672160 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -130.520 Base-Backbone interact. energy: 0.888 local terms energy: -139.460862 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.800 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -430.352183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.352183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.335034 (E_RNA) where: Base-Base interactions energy: -301.351 where: short stacking energy: -107.761 Base-Backbone interact. energy: 1.202 local terms energy: -132.185896 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -31.592 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -467.587278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.587278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.904527 (E_RNA) where: Base-Base interactions energy: -346.366 where: short stacking energy: -127.648 Base-Backbone interact. energy: -1.972 local terms energy: -124.566432 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -34.856 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -464.306906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.306906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.106138 (E_RNA) where: Base-Base interactions energy: -346.579 where: short stacking energy: -138.338 Base-Backbone interact. energy: -0.132 local terms energy: -120.395556 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -35.685 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: 6 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -579.980216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.980216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156995 (E_RNA) where: Base-Base interactions energy: -406.714 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.289 local terms energy: -173.153659 where: bonds (distance) C4'-P energy: -31.663 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -35.532 flat angles P-C4'-P energy: -29.239 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -564.909305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149387 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -154.241 Base-Backbone interact. energy: -0.317 local terms energy: -164.740209 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -569.503088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.503088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.525659 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -165.156 Base-Backbone interact. energy: -0.165 local terms energy: -162.255104 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.764 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -555.586887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.586887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.826257 (E_RNA) where: Base-Base interactions energy: -402.495 where: short stacking energy: -159.811 Base-Backbone interact. energy: -0.015 local terms energy: -153.316864 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -47.279 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -521.254631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.254631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.188604 (E_RNA) where: Base-Base interactions energy: -381.187 where: short stacking energy: -146.534 Base-Backbone interact. energy: 1.869 local terms energy: -142.871312 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -36.721 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: 4 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -488.228386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.228386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.839534 (E_RNA) where: Base-Base interactions energy: -355.789 where: short stacking energy: -129.568 Base-Backbone interact. energy: 5.507 local terms energy: -141.563850 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 2.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -493.922770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.922770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.505997 (E_RNA) where: Base-Base interactions energy: -359.299 where: short stacking energy: -141.913 Base-Backbone interact. energy: -0.469 local terms energy: -138.737216 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 4.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -496.901179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.901179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.399155 (E_RNA) where: Base-Base interactions energy: -358.950 where: short stacking energy: -126.022 Base-Backbone interact. energy: 3.270 local terms energy: -141.744407 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -433.217868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.217868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.343034 (E_RNA) where: Base-Base interactions energy: -309.111 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.313 local terms energy: -127.918914 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -31.960 Dist. restrs. and SS energy: 4.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -439.744993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.744993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.687989 (E_RNA) where: Base-Base interactions energy: -318.914 where: short stacking energy: -122.591 Base-Backbone interact. energy: -0.210 local terms energy: -124.563745 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 3.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -586.066284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.066284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.211267 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -163.244 Base-Backbone interact. energy: -0.795 local terms energy: -173.390273 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -30.529 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -567.954063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.289506 (E_RNA) where: Base-Base interactions energy: -412.159 where: short stacking energy: -161.374 Base-Backbone interact. energy: -0.008 local terms energy: -156.122472 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -49.427 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -570.311938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.311938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515553 (E_RNA) where: Base-Base interactions energy: -409.344 where: short stacking energy: -164.922 Base-Backbone interact. energy: -0.056 local terms energy: -161.481851 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -562.206783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.206783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.604503 (E_RNA) where: Base-Base interactions energy: -401.401 where: short stacking energy: -160.561 Base-Backbone interact. energy: -0.003 local terms energy: -161.201367 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -25.681 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -516.627786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.627786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.231705 (E_RNA) where: Base-Base interactions energy: -382.040 where: short stacking energy: -142.722 Base-Backbone interact. energy: -0.153 local terms energy: -135.039101 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -37.483 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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -474.980558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.980558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.583525 (E_RNA) where: Base-Base interactions energy: -359.006 where: short stacking energy: -129.159 Base-Backbone interact. energy: 0.631 local terms energy: -119.012114 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -505.766221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.766221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.371938 (E_RNA) where: Base-Base interactions energy: -372.714 where: short stacking energy: -143.677 Base-Backbone interact. energy: -1.449 local terms energy: -132.549272 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -474.639224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.639224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.526645 (E_RNA) where: Base-Base interactions energy: -351.464 where: short stacking energy: -137.319 Base-Backbone interact. energy: -1.842 local terms energy: -122.220841 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -31.783 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: 9, replica: 1 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -442.874410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.874410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.089583 (E_RNA) where: Base-Base interactions energy: -324.072 where: short stacking energy: -124.834 Base-Backbone interact. energy: -0.301 local terms energy: -121.716933 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -28.626 Dist. restrs. and SS energy: 3.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -414.223131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.223131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.955481 (E_RNA) where: Base-Base interactions energy: -320.506 where: short stacking energy: -119.388 Base-Backbone interact. energy: -0.478 local terms energy: -101.971350 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -24.431 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -25.672 Dist. restrs. and SS energy: 8.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -583.621443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.953793 (E_RNA) where: Base-Base interactions energy: -420.120 where: short stacking energy: -170.827 Base-Backbone interact. energy: -0.011 local terms energy: -163.823201 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -51.232 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: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -573.497829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.497829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.538357 (E_RNA) where: Base-Base interactions energy: -411.164 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.002 local terms energy: -164.410480 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -49.071 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.038 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -567.728715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.728715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.989045 (E_RNA) where: Base-Base interactions energy: -405.574 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.000 local terms energy: -162.414763 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -565.912449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.912449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015408 (E_RNA) where: Base-Base interactions energy: -408.518 where: short stacking energy: -161.480 Base-Backbone interact. energy: -0.014 local terms energy: -157.483905 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -525.712284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.712284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224859 (E_RNA) where: Base-Base interactions energy: -374.261 where: short stacking energy: -143.855 Base-Backbone interact. energy: -1.455 local terms energy: -152.508573 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -513.876353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.876353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771866 (E_RNA) where: Base-Base interactions energy: -368.516 where: short stacking energy: -137.431 Base-Backbone interact. energy: 0.800 local terms energy: -148.196957 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -465.262485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.262485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.307059 (E_RNA) where: Base-Base interactions energy: -339.095 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.374 local terms energy: -130.434508 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.596 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -466.223607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.223607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.146317 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -126.119 Base-Backbone interact. energy: -0.126 local terms energy: -124.369235 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -34.138 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -474.746980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.746980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.529708 (E_RNA) where: Base-Base interactions energy: -351.246 where: short stacking energy: -129.407 Base-Backbone interact. energy: 0.388 local terms energy: -124.671831 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.495 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: 10, replica: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -433.935529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.935529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.436378 (E_RNA) where: Base-Base interactions energy: -314.798 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.635 local terms energy: -128.002582 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -33.908 Dist. restrs. and SS energy: 9.501 (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: 74 Temperature: 0.900000 Total energy: -569.701124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.701124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.248682 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -162.299 Base-Backbone interact. energy: -0.024 local terms energy: -161.259670 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -51.682 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: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -573.125931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.125931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.410681 (E_RNA) where: Base-Base interactions energy: -409.255 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.788 local terms energy: -163.368138 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -33.323 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -49.250 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: 74 Temperature: 1.000000 Total energy: -571.147825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.147825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306037 (E_RNA) where: Base-Base interactions energy: -415.626 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.054 local terms energy: -155.635091 where: bonds (distance) C4'-P energy: -29.121 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -553.299641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.299641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.420372 (E_RNA) where: Base-Base interactions energy: -405.725 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.004 local terms energy: -147.690581 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -22.717 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -515.784864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.784864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.233225 (E_RNA) where: Base-Base interactions energy: -378.377 where: short stacking energy: -141.991 Base-Backbone interact. energy: -1.148 local terms energy: -136.708629 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -39.403 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: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -495.049040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.049040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.577521 (E_RNA) where: Base-Base interactions energy: -353.933 where: short stacking energy: -133.700 Base-Backbone interact. energy: 2.642 local terms energy: -145.285806 where: bonds (distance) C4'-P energy: -31.272 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -38.852 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: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -453.523735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.523735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.687324 (E_RNA) where: Base-Base interactions energy: -343.855 where: short stacking energy: -125.235 Base-Backbone interact. energy: -0.281 local terms energy: -112.560153 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -475.348739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.348739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.430400 (E_RNA) where: Base-Base interactions energy: -361.504 where: short stacking energy: -142.712 Base-Backbone interact. energy: 1.599 local terms energy: -116.525492 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -34.242 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: 9, replica: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -454.263796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.263796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.153321 (E_RNA) where: Base-Base interactions energy: -333.770 where: short stacking energy: -121.268 Base-Backbone interact. energy: 0.730 local terms energy: -122.113627 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -33.717 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -413.915050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.915050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.122032 (E_RNA) where: Base-Base interactions energy: -314.023 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.935 local terms energy: -109.164342 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 10.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -583.621842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.621842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.876284 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.001 local terms energy: -167.773085 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -53.203 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: 8 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -577.976610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.098882 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -167.265 Base-Backbone interact. energy: -0.004 local terms energy: -161.323840 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -49.567 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -575.007862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.007862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.296401 (E_RNA) where: Base-Base interactions energy: -411.533 where: short stacking energy: -160.705 Base-Backbone interact. energy: -0.239 local terms energy: -163.524886 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -545.290333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.290333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.395703 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -149.419 Base-Backbone interact. energy: -0.039 local terms energy: -154.578854 where: bonds (distance) C4'-P energy: -28.117 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -512.794493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.162096 (E_RNA) where: Base-Base interactions energy: -376.244 where: short stacking energy: -146.196 Base-Backbone interact. energy: -1.293 local terms energy: -135.624406 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -486.961223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.961223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.117636 (E_RNA) where: Base-Base interactions energy: -355.629 where: short stacking energy: -137.112 Base-Backbone interact. energy: 1.790 local terms energy: -134.278102 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -470.455176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.455176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.404719 (E_RNA) where: Base-Base interactions energy: -345.847 where: short stacking energy: -126.637 Base-Backbone interact. energy: -0.598 local terms energy: -127.958995 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 3.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -478.053907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.053907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.347348 (E_RNA) where: Base-Base interactions energy: -351.606 where: short stacking energy: -137.587 Base-Backbone interact. energy: -1.418 local terms energy: -128.322995 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 3.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -481.162185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.162185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.654201 (E_RNA) where: Base-Base interactions energy: -367.848 where: short stacking energy: -139.816 Base-Backbone interact. energy: -1.588 local terms energy: -114.270779 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 2.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -383.707228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.707228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.990843 (E_RNA) where: Base-Base interactions energy: -280.496 where: short stacking energy: -103.316 Base-Backbone interact. energy: 2.954 local terms energy: -113.448587 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 7.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -580.314827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.314827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.420678 (E_RNA) where: Base-Base interactions energy: -418.338 where: short stacking energy: -170.348 Base-Backbone interact. energy: -0.025 local terms energy: -162.058317 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -50.912 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: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -567.609407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.609407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.181648 (E_RNA) where: Base-Base interactions energy: -397.852 where: short stacking energy: -154.631 Base-Backbone interact. energy: -0.009 local terms energy: -170.448779 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -35.631 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -46.824 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -554.094273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.094273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.265493 (E_RNA) where: Base-Base interactions energy: -396.501 where: short stacking energy: -151.408 Base-Backbone interact. energy: -0.080 local terms energy: -157.684107 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -45.200 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -558.215702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.215702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.870029 (E_RNA) where: Base-Base interactions energy: -404.933 where: short stacking energy: -163.917 Base-Backbone interact. energy: -0.087 local terms energy: -153.849805 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.032 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -514.118306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.118306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.638950 (E_RNA) where: Base-Base interactions energy: -371.471 where: short stacking energy: -141.501 Base-Backbone interact. energy: -0.345 local terms energy: -143.934029 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -488.133156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.133156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.608524 (E_RNA) where: Base-Base interactions energy: -353.717 where: short stacking energy: -133.195 Base-Backbone interact. energy: -0.327 local terms energy: -136.898354 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 2.475 (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: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -487.734136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.734136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.090676 (E_RNA) where: Base-Base interactions energy: -357.725 where: short stacking energy: -127.468 Base-Backbone interact. energy: -0.112 local terms energy: -130.253922 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -30.595 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -467.199494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.199494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.382877 (E_RNA) where: Base-Base interactions energy: -337.432 where: short stacking energy: -119.633 Base-Backbone interact. energy: 0.375 local terms energy: -131.325248 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -30.714 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: 9, replica: 9 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -404.161239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.161239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.707689 (E_RNA) where: Base-Base interactions energy: -309.583 where: short stacking energy: -102.926 Base-Backbone interact. energy: 4.542 local terms energy: -102.996966 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -29.282 Dist. restrs. and SS energy: 3.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -447.918035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.918035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.590737 (E_RNA) where: Base-Base interactions energy: -331.329 where: short stacking energy: -128.458 Base-Backbone interact. energy: -0.237 local terms energy: -119.024615 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -575.375504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412200 (E_RNA) where: Base-Base interactions energy: -422.019 where: short stacking energy: -166.422 Base-Backbone interact. energy: -0.001 local terms energy: -153.392277 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.602 tors. eta vs tors. theta energy: -48.274 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: 2 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -576.567968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.567968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.831329 (E_RNA) where: Base-Base interactions energy: -409.767 where: short stacking energy: -165.058 Base-Backbone interact. energy: -0.009 local terms energy: -167.055326 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -35.317 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -49.739 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: 77 Temperature: 1.000000 Total energy: -542.357284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.357284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.502932 (E_RNA) where: Base-Base interactions energy: -397.845 where: short stacking energy: -156.318 Base-Backbone interact. energy: -0.591 local terms energy: -144.066514 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -30.024 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -45.880 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -550.083417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.083417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289819 (E_RNA) where: Base-Base interactions energy: -396.582 where: short stacking energy: -149.083 Base-Backbone interact. energy: -0.592 local terms energy: -153.115536 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -501.757187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.757187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.449659 (E_RNA) where: Base-Base interactions energy: -366.327 where: short stacking energy: -135.905 Base-Backbone interact. energy: 1.295 local terms energy: -138.417695 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -29.475 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -490.773771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.773771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.584441 (E_RNA) where: Base-Base interactions energy: -360.248 where: short stacking energy: -140.553 Base-Backbone interact. energy: -0.307 local terms energy: -131.029313 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -478.860272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.860272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509520 (E_RNA) where: Base-Base interactions energy: -349.955 where: short stacking energy: -128.107 Base-Backbone interact. energy: -0.450 local terms energy: -130.104956 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -30.494 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -36.972 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -457.371985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.371985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.997895 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -127.194 Base-Backbone interact. energy: 1.473 local terms energy: -126.221597 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 3.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -409.480566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.480566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.583797 (E_RNA) where: Base-Base interactions energy: -301.327 where: short stacking energy: -105.423 Base-Backbone interact. energy: 0.323 local terms energy: -110.579956 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -31.119 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: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -456.079285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.079285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.743264 (E_RNA) where: Base-Base interactions energy: -336.840 where: short stacking energy: -123.479 Base-Backbone interact. energy: -0.667 local terms energy: -119.235628 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -28.714 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: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -582.887234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.887234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.016155 (E_RNA) where: Base-Base interactions energy: -415.948 where: short stacking energy: -171.886 Base-Backbone interact. energy: -0.001 local terms energy: -167.608437 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -50.749 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -569.037863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.037863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.137783 (E_RNA) where: Base-Base interactions energy: -415.245 where: short stacking energy: -167.748 Base-Backbone interact. energy: -0.001 local terms energy: -153.891127 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.898 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: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -564.973206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.973206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.525232 (E_RNA) where: Base-Base interactions energy: -403.399 where: short stacking energy: -157.112 Base-Backbone interact. energy: -0.003 local terms energy: -162.122815 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -547.126615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.126615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.613494 (E_RNA) where: Base-Base interactions energy: -390.778 where: short stacking energy: -148.411 Base-Backbone interact. energy: -0.002 local terms energy: -156.833441 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -46.303 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: 78 Temperature: 1.100000 Total energy: -508.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.540671 (E_RNA) where: Base-Base interactions energy: -374.364 where: short stacking energy: -140.005 Base-Backbone interact. energy: -0.257 local terms energy: -133.919946 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -505.719574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.719574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.141314 (E_RNA) where: Base-Base interactions energy: -370.963 where: short stacking energy: -137.938 Base-Backbone interact. energy: -0.626 local terms energy: -134.552961 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -35.200 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: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -466.882731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.882731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.049196 (E_RNA) where: Base-Base interactions energy: -340.872 where: short stacking energy: -134.295 Base-Backbone interact. energy: 0.759 local terms energy: -131.807083 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -34.083 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.870 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -491.599578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.599578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.798093 (E_RNA) where: Base-Base interactions energy: -365.399 where: short stacking energy: -138.019 Base-Backbone interact. energy: 0.373 local terms energy: -128.772035 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -32.867 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: 1 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -465.923017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.923017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.342491 (E_RNA) where: Base-Base interactions energy: -353.511 where: short stacking energy: -130.336 Base-Backbone interact. energy: 5.352 local terms energy: -118.183517 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -33.992 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -412.861188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.861188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.006462 (E_RNA) where: Base-Base interactions energy: -313.391 where: short stacking energy: -119.522 Base-Backbone interact. energy: 0.308 local terms energy: -101.923035 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -28.552 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: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -573.747411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.747411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.038235 (E_RNA) where: Base-Base interactions energy: -416.060 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.291 local terms energy: -157.686451 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -27.516 tors. eta vs tors. theta energy: -47.852 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: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -564.396137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.396137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.629823 (E_RNA) where: Base-Base interactions energy: -413.111 where: short stacking energy: -170.386 Base-Backbone interact. energy: -0.048 local terms energy: -151.821605 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -574.796379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.796379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.066656 (E_RNA) where: Base-Base interactions energy: -421.251 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.001 local terms energy: -153.814241 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -46.432 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -563.499561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.499561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.153418 (E_RNA) where: Base-Base interactions energy: -403.282 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.211 local terms energy: -160.661053 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -51.085 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -518.841167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.841167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.930976 (E_RNA) where: Base-Base interactions energy: -383.944 where: short stacking energy: -144.497 Base-Backbone interact. energy: -1.553 local terms energy: -134.434529 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.002 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: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -491.537814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.537814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.105660 (E_RNA) where: Base-Base interactions energy: -353.844 where: short stacking energy: -128.102 Base-Backbone interact. energy: 1.560 local terms energy: -141.821502 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 2.568 (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: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -493.106663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.106663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.728174 (E_RNA) where: Base-Base interactions energy: -358.936 where: short stacking energy: -128.553 Base-Backbone interact. energy: -1.599 local terms energy: -133.193211 where: bonds (distance) C4'-P energy: -27.351 bonds (distance) P-C4' energy: -22.269 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -34.670 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: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -476.919334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.919334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.902045 (E_RNA) where: Base-Base interactions energy: -352.868 where: short stacking energy: -130.398 Base-Backbone interact. energy: 0.660 local terms energy: -126.429695 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -455.178304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.178304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.322882 (E_RNA) where: Base-Base interactions energy: -327.165 where: short stacking energy: -118.513 Base-Backbone interact. energy: 3.603 local terms energy: -133.760708 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -41.389 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: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -436.971738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.971738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.299654 (E_RNA) where: Base-Base interactions energy: -320.271 where: short stacking energy: -121.738 Base-Backbone interact. energy: 1.341 local terms energy: -119.674387 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -572.260795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.260795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364274 (E_RNA) where: Base-Base interactions energy: -420.416 where: short stacking energy: -166.112 Base-Backbone interact. energy: -0.025 local terms energy: -151.922884 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -48.299 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: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -554.885122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.885122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.133420 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -159.838 Base-Backbone interact. energy: -0.035 local terms energy: -151.145550 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -563.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.586227 (E_RNA) where: Base-Base interactions energy: -409.754 where: short stacking energy: -159.118 Base-Backbone interact. energy: -0.003 local terms energy: -153.829569 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -50.607 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: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -559.663540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.663540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.838803 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -160.904 Base-Backbone interact. energy: -0.332 local terms energy: -151.738615 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -515.082639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.082639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.667043 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -137.898 Base-Backbone interact. energy: 0.836 local terms energy: -142.515734 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -30.774 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -496.264069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.264069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.165703 (E_RNA) where: Base-Base interactions energy: -361.590 where: short stacking energy: -136.129 Base-Backbone interact. energy: -0.782 local terms energy: -134.794300 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -36.775 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: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -491.644073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.644073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.238052 (E_RNA) where: Base-Base interactions energy: -358.665 where: short stacking energy: -135.219 Base-Backbone interact. energy: -0.061 local terms energy: -134.511345 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -465.433466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.243207 (E_RNA) where: Base-Base interactions energy: -329.664 where: short stacking energy: -120.297 Base-Backbone interact. energy: -0.185 local terms energy: -139.393282 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 3.810 (S_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: 80 Temperature: 1.300000 Total energy: -449.865819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.865819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.062886 (E_RNA) where: Base-Base interactions energy: -332.612 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.653 local terms energy: -118.731715 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -452.007553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.007553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.352560 (E_RNA) where: Base-Base interactions energy: -333.682 where: short stacking energy: -122.692 Base-Backbone interact. energy: -1.789 local terms energy: -118.881195 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -578.105734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.105734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.207689 (E_RNA) where: Base-Base interactions energy: -408.320 where: short stacking energy: -167.159 Base-Backbone interact. energy: -0.184 local terms energy: -169.703831 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -572.494604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.494604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555884 (E_RNA) where: Base-Base interactions energy: -415.371 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.324 local terms energy: -156.860223 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -45.213 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -558.073068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.073068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.118113 (E_RNA) where: Base-Base interactions energy: -408.451 where: short stacking energy: -156.736 Base-Backbone interact. energy: -0.189 local terms energy: -149.477813 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -45.965 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -556.952405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.952405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.260537 (E_RNA) where: Base-Base interactions energy: -405.070 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.002 local terms energy: -152.188413 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -30.480 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -48.523 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -491.578143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.578143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.553872 (E_RNA) where: Base-Base interactions energy: -361.009 where: short stacking energy: -136.535 Base-Backbone interact. energy: -1.594 local terms energy: -129.951311 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -518.423832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.423832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.918211 (E_RNA) where: Base-Base interactions energy: -385.495 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.372 local terms energy: -133.052073 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -498.424429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.424429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994379 (E_RNA) where: Base-Base interactions energy: -355.913 where: short stacking energy: -130.274 Base-Backbone interact. energy: -2.478 local terms energy: -140.603695 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -35.571 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: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -451.071916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.071916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.491605 (E_RNA) where: Base-Base interactions energy: -337.915 where: short stacking energy: -116.712 Base-Backbone interact. energy: -1.143 local terms energy: -113.432988 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -31.401 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: 9, replica: 1 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -448.189874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.189874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.646074 (E_RNA) where: Base-Base interactions energy: -325.843 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.446 local terms energy: -127.356991 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -34.756 Dist. restrs. and SS energy: 5.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -467.547511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.547511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.853953 (E_RNA) where: Base-Base interactions energy: -339.266 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.098 local terms energy: -129.490807 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -590.310103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.310103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.428177 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -170.962 Base-Backbone interact. energy: -0.000 local terms energy: -171.971003 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -52.506 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -567.887654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.887654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.294584 (E_RNA) where: Base-Base interactions energy: -413.483 where: short stacking energy: -167.460 Base-Backbone interact. energy: -0.101 local terms energy: -154.711222 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -50.843 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -561.996411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.996411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.223827 (E_RNA) where: Base-Base interactions energy: -406.399 where: short stacking energy: -162.215 Base-Backbone interact. energy: -0.638 local terms energy: -155.187297 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -48.983 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -543.289026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.289026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.563613 (E_RNA) where: Base-Base interactions energy: -395.751 where: short stacking energy: -154.079 Base-Backbone interact. energy: -0.003 local terms energy: -147.809588 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -46.790 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: 3 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -513.338692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.338692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.743835 (E_RNA) where: Base-Base interactions energy: -379.424 where: short stacking energy: -144.610 Base-Backbone interact. energy: 0.013 local terms energy: -134.332531 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -36.449 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: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -511.482076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.482076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154904 (E_RNA) where: Base-Base interactions energy: -381.948 where: short stacking energy: -144.365 Base-Backbone interact. energy: 0.100 local terms energy: -130.306665 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -459.936794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.936794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.979512 (E_RNA) where: Base-Base interactions energy: -334.923 where: short stacking energy: -125.337 Base-Backbone interact. energy: 0.020 local terms energy: -127.076416 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -483.053672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.053672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.898262 (E_RNA) where: Base-Base interactions energy: -353.339 where: short stacking energy: -130.013 Base-Backbone interact. energy: -0.771 local terms energy: -132.092253 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 2.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -467.509308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.509308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.454217 (E_RNA) where: Base-Base interactions energy: -347.500 where: short stacking energy: -125.433 Base-Backbone interact. energy: -0.060 local terms energy: -122.954178 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -28.822 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 2.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -468.701257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.701257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.778260 (E_RNA) where: Base-Base interactions energy: -347.786 where: short stacking energy: -120.103 Base-Backbone interact. energy: -1.536 local terms energy: -122.455436 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -34.626 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: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -581.635125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.912275 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -165.150 Base-Backbone interact. energy: -0.012 local terms energy: -164.216917 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -49.609 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -575.698481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.698481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950174 (E_RNA) where: Base-Base interactions energy: -416.990 where: short stacking energy: -166.670 Base-Backbone interact. energy: -0.006 local terms energy: -158.953760 where: bonds (distance) C4'-P energy: -25.875 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -47.946 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: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -552.121243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.121243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.272423 (E_RNA) where: Base-Base interactions energy: -405.985 where: short stacking energy: -158.450 Base-Backbone interact. energy: -0.183 local terms energy: -146.104453 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -46.970 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: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -557.977348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.977348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.281761 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -159.155 Base-Backbone interact. energy: -0.001 local terms energy: -159.353535 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -33.437 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -49.150 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: 3 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -502.055184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.055184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.384838 (E_RNA) where: Base-Base interactions energy: -369.183 where: short stacking energy: -132.377 Base-Backbone interact. energy: -0.036 local terms energy: -133.165036 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -32.096 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -490.612598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.612598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.562117 (E_RNA) where: Base-Base interactions energy: -362.172 where: short stacking energy: -134.428 Base-Backbone interact. energy: -1.731 local terms energy: -128.658926 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 1.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -488.424925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.424925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.057871 (E_RNA) where: Base-Base interactions energy: -358.533 where: short stacking energy: -131.057 Base-Backbone interact. energy: -1.078 local terms energy: -129.447078 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -35.519 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -466.189160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.189160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.085183 (E_RNA) where: Base-Base interactions energy: -340.331 where: short stacking energy: -124.407 Base-Backbone interact. energy: -0.558 local terms energy: -129.926094 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 3.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -466.640286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.640286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.200723 (E_RNA) where: Base-Base interactions energy: -337.018 where: short stacking energy: -133.217 Base-Backbone interact. energy: 0.836 local terms energy: -133.018155 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -439.970643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.970643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.959804 (E_RNA) where: Base-Base interactions energy: -309.005 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.885 local terms energy: -134.070195 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -578.929853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.929853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.093825 (E_RNA) where: Base-Base interactions energy: -408.185 where: short stacking energy: -164.571 Base-Backbone interact. energy: -0.399 local terms energy: -170.865400 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -585.979390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.979390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.247589 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -168.446 Base-Backbone interact. energy: -0.122 local terms energy: -167.180482 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -25.294 tors. eta vs tors. theta energy: -50.192 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -561.578997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.578997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.087079 (E_RNA) where: Base-Base interactions energy: -407.768 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.042 local terms energy: -154.277799 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -48.957 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -553.423854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.442058 (E_RNA) where: Base-Base interactions energy: -398.105 where: short stacking energy: -153.158 Base-Backbone interact. energy: -0.001 local terms energy: -155.336187 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -522.746659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.746659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.417344 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -144.568 Base-Backbone interact. energy: -1.163 local terms energy: -138.088814 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -38.045 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: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -495.779784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.779784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.030365 (E_RNA) where: Base-Base interactions energy: -366.250 where: short stacking energy: -138.949 Base-Backbone interact. energy: 0.559 local terms energy: -132.340228 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -36.200 Dist. restrs. and SS energy: 2.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -466.254098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.254098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.496979 (E_RNA) where: Base-Base interactions energy: -338.768 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.345 local terms energy: -129.622875 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 2.243 (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: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -472.631853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.631853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.581871 (E_RNA) where: Base-Base interactions energy: -332.682 where: short stacking energy: -126.649 Base-Backbone interact. energy: -0.537 local terms energy: -140.362686 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -34.778 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: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -458.167834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.167834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.420737 (E_RNA) where: Base-Base interactions energy: -350.055 where: short stacking energy: -122.101 Base-Backbone interact. energy: 0.308 local terms energy: -112.673441 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -442.866639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.866639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.617765 (E_RNA) where: Base-Base interactions energy: -326.791 where: short stacking energy: -121.533 Base-Backbone interact. energy: 0.312 local terms energy: -118.139196 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -575.754928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.754928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.034502 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.001 local terms energy: -159.844161 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -577.831916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.831916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.234081 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -159.057 Base-Backbone interact. energy: -0.212 local terms energy: -165.599332 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.725 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -561.964231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.964231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.249379 (E_RNA) where: Base-Base interactions energy: -417.528 where: short stacking energy: -163.326 Base-Backbone interact. energy: -0.002 local terms energy: -144.719412 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -27.138 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -21.640 tors. eta vs tors. theta energy: -47.578 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -556.828761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.828761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.960168 (E_RNA) where: Base-Base interactions energy: -404.967 where: short stacking energy: -151.568 Base-Backbone interact. energy: -0.002 local terms energy: -151.990644 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -45.538 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -498.117660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.117660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.499178 (E_RNA) where: Base-Base interactions energy: -377.193 where: short stacking energy: -140.086 Base-Backbone interact. energy: 1.117 local terms energy: -122.423186 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -506.082458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.082458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.340422 (E_RNA) where: Base-Base interactions energy: -371.194 where: short stacking energy: -134.735 Base-Backbone interact. energy: -0.050 local terms energy: -137.096775 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -40.351 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -482.322077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.103618 (E_RNA) where: Base-Base interactions energy: -355.989 where: short stacking energy: -141.624 Base-Backbone interact. energy: -0.843 local terms energy: -128.271993 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -36.174 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -473.368129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.368129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.302247 (E_RNA) where: Base-Base interactions energy: -338.306 where: short stacking energy: -122.475 Base-Backbone interact. energy: -0.256 local terms energy: -135.739883 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -35.366 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: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -448.589682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.589682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.859155 (E_RNA) where: Base-Base interactions energy: -324.095 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.289 local terms energy: -126.475234 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -23.270 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -447.922456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.922456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.769852 (E_RNA) where: Base-Base interactions energy: -330.270 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.952 local terms energy: -117.548133 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -32.999 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: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -588.621798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.705059 (E_RNA) where: Base-Base interactions energy: -420.495 where: short stacking energy: -169.180 Base-Backbone interact. energy: -0.001 local terms energy: -168.209341 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -51.885 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -562.010625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.010625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.453380 (E_RNA) where: Base-Base interactions energy: -404.764 where: short stacking energy: -162.594 Base-Backbone interact. energy: -0.290 local terms energy: -157.879365 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -47.958 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -561.072293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.491175 (E_RNA) where: Base-Base interactions energy: -411.280 where: short stacking energy: -160.589 Base-Backbone interact. energy: -0.009 local terms energy: -150.201720 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -47.306 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -556.051392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.051392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.235120 (E_RNA) where: Base-Base interactions energy: -399.763 where: short stacking energy: -163.235 Base-Backbone interact. energy: -0.001 local terms energy: -156.471101 where: bonds (distance) C4'-P energy: -29.651 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -33.527 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -48.959 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -513.357767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.357767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.072654 (E_RNA) where: Base-Base interactions energy: -375.551 where: short stacking energy: -140.897 Base-Backbone interact. energy: -0.487 local terms energy: -138.034579 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -36.613 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -500.935119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.935119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.888484 (E_RNA) where: Base-Base interactions energy: -364.922 where: short stacking energy: -137.790 Base-Backbone interact. energy: 1.139 local terms energy: -143.105695 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -34.459 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -479.080744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.080744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.226961 (E_RNA) where: Base-Base interactions energy: -356.942 where: short stacking energy: -134.835 Base-Backbone interact. energy: -0.215 local terms energy: -125.070274 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -34.188 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -459.768594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.768594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.223074 (E_RNA) where: Base-Base interactions energy: -337.565 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.511 local terms energy: -123.147107 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -445.468540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.468540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.619086 (E_RNA) where: Base-Base interactions energy: -327.124 where: short stacking energy: -122.481 Base-Backbone interact. energy: 3.058 local terms energy: -127.552892 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -31.108 Dist. restrs. and SS energy: 6.151 (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: 9 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -428.770319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.770319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.000740 (E_RNA) where: Base-Base interactions energy: -324.351 where: short stacking energy: -120.257 Base-Backbone interact. energy: -0.527 local terms energy: -106.275350 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -14.683 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -30.438 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -582.597768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.597768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.780504 (E_RNA) where: Base-Base interactions energy: -417.534 where: short stacking energy: -168.089 Base-Backbone interact. energy: -0.003 local terms energy: -165.244196 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.914 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -574.454257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.454257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.677813 (E_RNA) where: Base-Base interactions energy: -419.974 where: short stacking energy: -167.496 Base-Backbone interact. energy: -0.001 local terms energy: -154.703564 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -30.319 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -50.779 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -564.010331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.010331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.201895 (E_RNA) where: Base-Base interactions energy: -403.960 where: short stacking energy: -163.372 Base-Backbone interact. energy: 1.580 local terms energy: -161.821200 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -31.784 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -46.773 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -543.473428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.034457 (E_RNA) where: Base-Base interactions energy: -391.503 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.001 local terms energy: -152.530715 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -48.539 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: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -510.492455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.492455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.407239 (E_RNA) where: Base-Base interactions energy: -368.568 where: short stacking energy: -141.036 Base-Backbone interact. energy: -0.849 local terms energy: -143.990331 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -508.076205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.076205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.790760 (E_RNA) where: Base-Base interactions energy: -379.510 where: short stacking energy: -139.129 Base-Backbone interact. energy: 1.956 local terms energy: -131.236657 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -34.494 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: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -472.881959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.881959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.730330 (E_RNA) where: Base-Base interactions energy: -334.948 where: short stacking energy: -138.115 Base-Backbone interact. energy: 2.422 local terms energy: -144.751641 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -457.828378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.828378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.154272 (E_RNA) where: Base-Base interactions energy: -335.598 where: short stacking energy: -123.433 Base-Backbone interact. energy: 0.088 local terms energy: -125.643580 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 3.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -454.057396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.057396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.622791 (E_RNA) where: Base-Base interactions energy: -336.069 where: short stacking energy: -123.150 Base-Backbone interact. energy: -0.957 local terms energy: -118.597150 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -447.303504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.303504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.925705 (E_RNA) where: Base-Base interactions energy: -326.885 where: short stacking energy: -122.415 Base-Backbone interact. energy: -0.197 local terms energy: -121.844539 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -33.816 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: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -571.079355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.528400 (E_RNA) where: Base-Base interactions energy: -413.073 where: short stacking energy: -165.721 Base-Backbone interact. energy: -0.045 local terms energy: -158.410500 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -48.997 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: 2, replica: 8 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -581.043349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.354263 (E_RNA) where: Base-Base interactions energy: -415.778 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.002 local terms energy: -165.628728 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -29.292 flat angles C4'-P-C4' energy: -33.669 flat angles P-C4'-P energy: -27.504 tors. eta vs tors. theta energy: -51.325 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -555.366951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.366951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.741915 (E_RNA) where: Base-Base interactions energy: -404.497 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.003 local terms energy: -151.241505 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -47.258 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -548.020844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.737838 (E_RNA) where: Base-Base interactions energy: -402.618 where: short stacking energy: -160.708 Base-Backbone interact. energy: -0.001 local terms energy: -146.119138 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -43.585 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -512.550012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.550012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.294247 (E_RNA) where: Base-Base interactions energy: -392.986 where: short stacking energy: -147.769 Base-Backbone interact. energy: 1.468 local terms energy: -121.776032 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -33.475 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: 6, replica: 4 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -512.502492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.502492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.782462 (E_RNA) where: Base-Base interactions energy: -379.422 where: short stacking energy: -139.458 Base-Backbone interact. energy: -1.055 local terms energy: -132.304749 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -37.212 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -459.670154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.670154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.954606 (E_RNA) where: Base-Base interactions energy: -346.591 where: short stacking energy: -124.673 Base-Backbone interact. energy: 3.980 local terms energy: -117.343741 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -456.141088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.141088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.236269 (E_RNA) where: Base-Base interactions energy: -339.328 where: short stacking energy: -122.866 Base-Backbone interact. energy: 2.250 local terms energy: -123.158463 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -33.302 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -460.052182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.052182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.953507 (E_RNA) where: Base-Base interactions energy: -343.446 where: short stacking energy: -127.597 Base-Backbone interact. energy: 4.777 local terms energy: -122.284441 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -423.246478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.246478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.629214 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -116.700 Base-Backbone interact. energy: 0.477 local terms energy: -99.277892 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -26.946 Dist. restrs. and SS energy: 2.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -578.831212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.831212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.969238 (E_RNA) where: Base-Base interactions energy: -421.816 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.009 local terms energy: -157.441008 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -572.674949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.008203 (E_RNA) where: Base-Base interactions energy: -402.820 where: short stacking energy: -160.105 Base-Backbone interact. energy: -0.217 local terms energy: -169.971681 where: bonds (distance) C4'-P energy: -32.385 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -556.125719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.125719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.402682 (E_RNA) where: Base-Base interactions energy: -394.570 where: short stacking energy: -149.900 Base-Backbone interact. energy: -0.001 local terms energy: -161.831161 where: bonds (distance) C4'-P energy: -27.440 bonds (distance) P-C4' energy: -32.423 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -46.667 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -544.646179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.646179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.005796 (E_RNA) where: Base-Base interactions energy: -395.990 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.149 local terms energy: -148.866942 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -47.486 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -521.893840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.893840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.090241 (E_RNA) where: Base-Base interactions energy: -384.009 where: short stacking energy: -135.778 Base-Backbone interact. energy: -0.361 local terms energy: -137.720300 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -32.625 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -507.253022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.253022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.793598 (E_RNA) where: Base-Base interactions energy: -380.015 where: short stacking energy: -143.756 Base-Backbone interact. energy: 2.359 local terms energy: -130.137336 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -35.998 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: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -481.856824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.856824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.449323 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -138.162 Base-Backbone interact. energy: 0.349 local terms energy: -119.742666 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -20.937 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -18.671 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -460.673178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.673178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.827425 (E_RNA) where: Base-Base interactions energy: -341.585 where: short stacking energy: -122.946 Base-Backbone interact. energy: 2.760 local terms energy: -124.078079 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -450.728504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.728504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.429017 (E_RNA) where: Base-Base interactions energy: -326.490 where: short stacking energy: -121.522 Base-Backbone interact. energy: -1.109 local terms energy: -128.589792 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 4.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -433.147791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.147791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.535256 (E_RNA) where: Base-Base interactions energy: -333.195 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.296 local terms energy: -103.044261 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -24.837 Dist. restrs. and SS energy: 3.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -582.267147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.267147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.379242 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.038 local terms energy: -171.687819 where: bonds (distance) C4'-P energy: -31.161 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -35.646 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -47.397 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: 90 Temperature: 0.950000 Total energy: -567.684749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.684749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.830756 (E_RNA) where: Base-Base interactions energy: -406.825 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.004 local terms energy: -161.002613 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -557.294128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.294128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.363079 (E_RNA) where: Base-Base interactions energy: -410.736 where: short stacking energy: -162.955 Base-Backbone interact. energy: -0.122 local terms energy: -146.504487 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -49.461 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: 10 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -561.566231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.566231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.987532 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -160.216 Base-Backbone interact. energy: -0.001 local terms energy: -157.175527 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.734 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: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -510.245649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.245649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.391133 (E_RNA) where: Base-Base interactions energy: -363.635 where: short stacking energy: -138.699 Base-Backbone interact. energy: 2.081 local terms energy: -149.893390 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -31.635 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -41.197 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -496.710177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.710177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.807872 (E_RNA) where: Base-Base interactions energy: -371.040 where: short stacking energy: -136.722 Base-Backbone interact. energy: -1.206 local terms energy: -125.562595 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -475.208730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.208730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.470643 (E_RNA) where: Base-Base interactions energy: -354.288 where: short stacking energy: -128.622 Base-Backbone interact. energy: 2.267 local terms energy: -124.449519 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -463.520180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.520180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.237176 (E_RNA) where: Base-Base interactions energy: -337.554 where: short stacking energy: -120.103 Base-Backbone interact. energy: -0.452 local terms energy: -127.230638 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -30.767 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -30.403 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: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -438.784971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.784971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.469759 (E_RNA) where: Base-Base interactions energy: -314.924 where: short stacking energy: -116.824 Base-Backbone interact. energy: -0.485 local terms energy: -126.060587 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -32.182 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: 90 Temperature: 1.350000 Total energy: -423.459927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.459927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.391497 (E_RNA) where: Base-Base interactions energy: -313.234 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.229 local terms energy: -111.928259 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -578.789935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.789935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.898173 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -166.078 Base-Backbone interact. energy: -0.280 local terms energy: -163.811353 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -24.318 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -48.727 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: 91 Temperature: 0.950000 Total energy: -576.413708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.413708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.561836 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -162.300 Base-Backbone interact. energy: -0.022 local terms energy: -163.771552 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -31.526 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -47.664 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: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -564.251138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.251138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.792168 (E_RNA) where: Base-Base interactions energy: -401.398 where: short stacking energy: -159.705 Base-Backbone interact. energy: -0.182 local terms energy: -163.422200 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -49.471 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -552.344422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.344422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611839 (E_RNA) where: Base-Base interactions energy: -398.270 where: short stacking energy: -155.493 Base-Backbone interact. energy: -0.591 local terms energy: -154.076205 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -496.174137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.174137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.852190 (E_RNA) where: Base-Base interactions energy: -355.019 where: short stacking energy: -134.940 Base-Backbone interact. energy: 0.662 local terms energy: -142.494799 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -37.347 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: 7 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -491.236971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.236971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019442 (E_RNA) where: Base-Base interactions energy: -359.588 where: short stacking energy: -138.540 Base-Backbone interact. energy: 0.139 local terms energy: -132.570475 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -32.283 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: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -482.338808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.338808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.049487 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -138.898 Base-Backbone interact. energy: 0.602 local terms energy: -126.488870 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.046 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: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -456.546557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.546557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.448612 (E_RNA) where: Base-Base interactions energy: -326.241 where: short stacking energy: -123.817 Base-Backbone interact. energy: -0.530 local terms energy: -133.677658 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -33.006 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: 9 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -470.318360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.318360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.299490 (E_RNA) where: Base-Base interactions energy: -340.273 where: short stacking energy: -135.015 Base-Backbone interact. energy: 1.238 local terms energy: -133.265033 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 1.981 (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: 5 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -395.543759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.543759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.170044 (E_RNA) where: Base-Base interactions energy: -295.287 where: short stacking energy: -102.807 Base-Backbone interact. energy: 1.676 local terms energy: -106.559041 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -28.276 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 4.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -570.239723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.239723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348106 (E_RNA) where: Base-Base interactions energy: -409.443 where: short stacking energy: -166.193 Base-Backbone interact. energy: -0.001 local terms energy: -160.903288 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -34.029 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -570.289334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.289334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.592833 (E_RNA) where: Base-Base interactions energy: -412.800 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.000 local terms energy: -157.792307 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -563.767949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.899539 (E_RNA) where: Base-Base interactions energy: -407.263 where: short stacking energy: -159.180 Base-Backbone interact. energy: -0.165 local terms energy: -157.186700 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -549.918207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.918207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.166817 (E_RNA) where: Base-Base interactions energy: -396.773 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.299 local terms energy: -153.095232 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -491.261971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.261971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.321751 (E_RNA) where: Base-Base interactions energy: -362.487 where: short stacking energy: -141.588 Base-Backbone interact. energy: -0.439 local terms energy: -129.395897 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -36.882 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: 6, replica: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -497.536752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.536752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.396152 (E_RNA) where: Base-Base interactions energy: -366.551 where: short stacking energy: -137.169 Base-Backbone interact. energy: -1.731 local terms energy: -130.114236 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -34.997 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: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -473.623457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.623457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614728 (E_RNA) where: Base-Base interactions energy: -345.710 where: short stacking energy: -125.628 Base-Backbone interact. energy: -0.182 local terms energy: -128.722713 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -38.849 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: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -471.555194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.555194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.526738 (E_RNA) where: Base-Base interactions energy: -339.685 where: short stacking energy: -128.231 Base-Backbone interact. energy: 0.188 local terms energy: -134.030507 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -39.388 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: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -459.745204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.745204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.615564 (E_RNA) where: Base-Base interactions energy: -326.938 where: short stacking energy: -123.306 Base-Backbone interact. energy: -0.484 local terms energy: -134.241536 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -31.193 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -390.993729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.993729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.104985 (E_RNA) where: Base-Base interactions energy: -292.688 where: short stacking energy: -112.651 Base-Backbone interact. energy: 0.444 local terms energy: -109.861403 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -29.433 Dist. restrs. and SS energy: 11.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -569.844191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.844191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.269790 (E_RNA) where: Base-Base interactions energy: -416.550 where: short stacking energy: -169.510 Base-Backbone interact. energy: -0.003 local terms energy: -153.716909 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -567.969016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.969016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.139801 (E_RNA) where: Base-Base interactions energy: -405.448 where: short stacking energy: -165.598 Base-Backbone interact. energy: -0.672 local terms energy: -162.019819 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -49.366 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -575.005528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.005528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.293203 (E_RNA) where: Base-Base interactions energy: -417.424 where: short stacking energy: -164.187 Base-Backbone interact. energy: -0.041 local terms energy: -157.827497 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -555.751085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.751085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.053559 (E_RNA) where: Base-Base interactions energy: -403.190 where: short stacking energy: -154.147 Base-Backbone interact. energy: -0.621 local terms energy: -152.242701 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.835 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: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -495.740129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.740129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.388892 (E_RNA) where: Base-Base interactions energy: -360.643 where: short stacking energy: -135.334 Base-Backbone interact. energy: -0.266 local terms energy: -135.479778 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -492.486953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.486953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682884 (E_RNA) where: Base-Base interactions energy: -358.259 where: short stacking energy: -140.989 Base-Backbone interact. energy: 0.239 local terms energy: -135.662825 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -483.778731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.778731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.022828 (E_RNA) where: Base-Base interactions energy: -350.839 where: short stacking energy: -128.131 Base-Backbone interact. energy: 3.406 local terms energy: -137.753773 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -479.153555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.153555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.158575 (E_RNA) where: Base-Base interactions energy: -350.221 where: short stacking energy: -134.471 Base-Backbone interact. energy: 3.014 local terms energy: -132.950844 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -488.473984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.172729 (E_RNA) where: Base-Base interactions energy: -370.508 where: short stacking energy: -142.231 Base-Backbone interact. energy: -1.475 local terms energy: -119.190214 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -408.464781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.464781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.096750 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -109.215 Base-Backbone interact. energy: -0.019 local terms energy: -118.456851 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -28.944 Dist. restrs. and SS energy: 5.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -575.125404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.125404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.381820 (E_RNA) where: Base-Base interactions energy: -407.739 where: short stacking energy: -160.001 Base-Backbone interact. energy: -0.001 local terms energy: -167.657161 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -48.534 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -561.888320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.888320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.037534 (E_RNA) where: Base-Base interactions energy: -408.072 where: short stacking energy: -161.845 Base-Backbone interact. energy: -0.008 local terms energy: -153.957720 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -556.502698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.502698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.664558 (E_RNA) where: Base-Base interactions energy: -396.893 where: short stacking energy: -156.235 Base-Backbone interact. energy: -0.001 local terms energy: -160.516909 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -574.520807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.695375 (E_RNA) where: Base-Base interactions energy: -416.571 where: short stacking energy: -168.475 Base-Backbone interact. energy: -0.046 local terms energy: -158.078140 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -30.866 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -498.802994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.802994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.281653 (E_RNA) where: Base-Base interactions energy: -369.117 where: short stacking energy: -134.831 Base-Backbone interact. energy: -0.956 local terms energy: -129.207691 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -32.961 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: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -489.490585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.490585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.082859 (E_RNA) where: Base-Base interactions energy: -366.476 where: short stacking energy: -130.536 Base-Backbone interact. energy: 0.996 local terms energy: -124.602944 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -484.059225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.059225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.438059 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.741 local terms energy: -147.222495 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -38.634 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -493.134762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.134762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.509501 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -123.986 Base-Backbone interact. energy: -0.583 local terms energy: -140.096123 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -479.279324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.279324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.924055 (E_RNA) where: Base-Base interactions energy: -358.090 where: short stacking energy: -134.142 Base-Backbone interact. energy: 0.774 local terms energy: -124.607916 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -405.231103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.231103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.303488 (E_RNA) where: Base-Base interactions energy: -299.235 where: short stacking energy: -116.891 Base-Backbone interact. energy: 2.478 local terms energy: -114.546327 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 6.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -576.296828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.296828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.464153 (E_RNA) where: Base-Base interactions energy: -411.447 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.000 local terms energy: -165.541953 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -563.960664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.960664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.062123 (E_RNA) where: Base-Base interactions energy: -409.757 where: short stacking energy: -162.192 Base-Backbone interact. energy: -0.008 local terms energy: -154.296756 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -46.187 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -557.506177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.747797 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -164.747 Base-Backbone interact. energy: -0.025 local terms energy: -150.050073 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -49.547 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: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -554.870746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.870746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.085850 (E_RNA) where: Base-Base interactions energy: -410.419 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.239 local terms energy: -144.428109 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -491.203489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.203489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.930992 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -132.964 Base-Backbone interact. energy: 0.756 local terms energy: -137.597440 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 1.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -476.378780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.378780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.563805 (E_RNA) where: Base-Base interactions energy: -350.185 where: short stacking energy: -132.784 Base-Backbone interact. energy: 0.541 local terms energy: -127.919364 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -29.781 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -478.485222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.485222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.783623 (E_RNA) where: Base-Base interactions energy: -348.329 where: short stacking energy: -137.660 Base-Backbone interact. energy: 1.305 local terms energy: -133.759567 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -36.889 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: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -477.515295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.515295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.243351 (E_RNA) where: Base-Base interactions energy: -350.336 where: short stacking energy: -127.650 Base-Backbone interact. energy: -0.100 local terms energy: -127.807605 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -33.823 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -470.169410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.169410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.214114 (E_RNA) where: Base-Base interactions energy: -355.597 where: short stacking energy: -133.968 Base-Backbone interact. energy: 1.521 local terms energy: -117.140363 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -30.719 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -408.264587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.264587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.079431 (E_RNA) where: Base-Base interactions energy: -298.355 where: short stacking energy: -111.291 Base-Backbone interact. energy: 0.179 local terms energy: -117.903086 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -27.907 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: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -581.610149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.610149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.722016 (E_RNA) where: Base-Base interactions energy: -415.399 where: short stacking energy: -168.014 Base-Backbone interact. energy: -0.005 local terms energy: -166.396225 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -26.875 tors. eta vs tors. theta energy: -49.944 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -567.788095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.788095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.940261 (E_RNA) where: Base-Base interactions energy: -402.276 where: short stacking energy: -154.688 Base-Backbone interact. energy: -0.005 local terms energy: -165.659172 where: bonds (distance) C4'-P energy: -33.510 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -49.229 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: 96 Temperature: 1.000000 Total energy: -548.687231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.687231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.882292 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -151.694 Base-Backbone interact. energy: -0.002 local terms energy: -155.143617 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -44.759 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: 96 Temperature: 1.050000 Total energy: -552.829322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.829322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.387812 (E_RNA) where: Base-Base interactions energy: -395.090 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.000 local terms energy: -158.296906 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -45.451 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -482.708848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.708848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.083949 (E_RNA) where: Base-Base interactions energy: -347.145 where: short stacking energy: -133.649 Base-Backbone interact. energy: 1.062 local terms energy: -138.000624 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -495.038672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.038672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.704787 (E_RNA) where: Base-Base interactions energy: -360.711 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.297 local terms energy: -135.696860 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -27.997 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -34.700 Dist. restrs. and SS energy: 1.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -489.800924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.800924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.216349 (E_RNA) where: Base-Base interactions energy: -364.177 where: short stacking energy: -130.530 Base-Backbone interact. energy: -0.580 local terms energy: -125.458928 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -468.081560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.081560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.333481 (E_RNA) where: Base-Base interactions energy: -346.300 where: short stacking energy: -133.917 Base-Backbone interact. energy: 1.492 local terms energy: -124.525388 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -463.043922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.043922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.890798 (E_RNA) where: Base-Base interactions energy: -331.533 where: short stacking energy: -127.180 Base-Backbone interact. energy: 0.240 local terms energy: -136.938050 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 4.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -408.611089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.611089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.932546 (E_RNA) where: Base-Base interactions energy: -295.145 where: short stacking energy: -104.585 Base-Backbone interact. energy: -0.136 local terms energy: -116.651321 where: bonds (distance) C4'-P energy: -28.274 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -28.057 Dist. restrs. and SS energy: 3.321 (S_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: 97 Temperature: 0.900000 Total energy: -576.086741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.086741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.118465 (E_RNA) where: Base-Base interactions energy: -412.176 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.607 local terms energy: -163.832919 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -560.082774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.082774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.181194 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -156.679 Base-Backbone interact. energy: -0.055 local terms energy: -156.809678 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -28.284 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -552.742437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.742437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.770656 (E_RNA) where: Base-Base interactions energy: -412.294 where: short stacking energy: -163.310 Base-Backbone interact. energy: -0.045 local terms energy: -140.430982 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -561.335839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.335839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.398819 (E_RNA) where: Base-Base interactions energy: -398.771 where: short stacking energy: -150.533 Base-Backbone interact. energy: -0.056 local terms energy: -162.572036 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -480.071267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.071267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.778748 (E_RNA) where: Base-Base interactions energy: -346.152 where: short stacking energy: -127.500 Base-Backbone interact. energy: -0.310 local terms energy: -135.353742 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -499.451059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.451059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.117587 (E_RNA) where: Base-Base interactions energy: -360.560 where: short stacking energy: -132.579 Base-Backbone interact. energy: 0.296 local terms energy: -139.852995 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -490.297664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.297664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.530722 (E_RNA) where: Base-Base interactions energy: -363.685 where: short stacking energy: -131.518 Base-Backbone interact. energy: 0.354 local terms energy: -127.199203 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -489.621963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.621963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.921514 (E_RNA) where: Base-Base interactions energy: -372.806 where: short stacking energy: -137.042 Base-Backbone interact. energy: 0.774 local terms energy: -117.889359 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -469.483071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.483071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.554173 (E_RNA) where: Base-Base interactions energy: -353.836 where: short stacking energy: -129.788 Base-Backbone interact. energy: -1.299 local terms energy: -116.418609 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -372.840651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.840651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.818519 (E_RNA) where: Base-Base interactions energy: -276.953 where: short stacking energy: -103.256 Base-Backbone interact. energy: -0.507 local terms energy: -103.988072 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -27.632 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.630 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -572.051422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.051422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.174372 (E_RNA) where: Base-Base interactions energy: -409.219 where: short stacking energy: -159.341 Base-Backbone interact. energy: -0.577 local terms energy: -162.378126 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -45.809 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: 98 Temperature: 0.950000 Total energy: -557.727974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.975341 (E_RNA) where: Base-Base interactions energy: -400.544 where: short stacking energy: -160.137 Base-Backbone interact. energy: -0.599 local terms energy: -157.075291 where: bonds (distance) C4'-P energy: -31.012 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -28.857 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -564.365872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.365872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.692261 (E_RNA) where: Base-Base interactions energy: -407.194 where: short stacking energy: -158.775 Base-Backbone interact. energy: -0.240 local terms energy: -157.258239 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -556.356829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.356829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.723565 (E_RNA) where: Base-Base interactions energy: -394.284 where: short stacking energy: -154.837 Base-Backbone interact. energy: -0.006 local terms energy: -162.432819 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -514.694694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.694694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.108399 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -143.960 Base-Backbone interact. energy: -0.013 local terms energy: -142.492116 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -39.830 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: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -486.748544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.748544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.840607 (E_RNA) where: Base-Base interactions energy: -349.816 where: short stacking energy: -128.196 Base-Backbone interact. energy: -0.999 local terms energy: -137.025139 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -495.355537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.355537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210312 (E_RNA) where: Base-Base interactions energy: -369.181 where: short stacking energy: -133.475 Base-Backbone interact. energy: 0.732 local terms energy: -127.760919 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -490.720344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.720344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.048511 (E_RNA) where: Base-Base interactions energy: -363.155 where: short stacking energy: -141.046 Base-Backbone interact. energy: 0.494 local terms energy: -129.387876 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -459.643953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.643953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.719860 (E_RNA) where: Base-Base interactions energy: -346.971 where: short stacking energy: -131.522 Base-Backbone interact. energy: 2.976 local terms energy: -119.039430 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -8.428 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -40.876 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -370.332430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.332430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.189476 (E_RNA) where: Base-Base interactions energy: -276.199 where: short stacking energy: -96.028 Base-Backbone interact. energy: -0.141 local terms energy: -99.988052 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -3.593 tors. eta vs tors. theta energy: -17.265 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -575.990990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.990990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.233015 (E_RNA) where: Base-Base interactions energy: -406.512 where: short stacking energy: -164.708 Base-Backbone interact. energy: -0.161 local terms energy: -169.560869 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -48.466 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: 99 Temperature: 0.950000 Total energy: -571.884764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.884764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220558 (E_RNA) where: Base-Base interactions energy: -406.818 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.049 local terms energy: -165.353490 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -24.717 tors. eta vs tors. theta energy: -49.246 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: 3, replica: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -570.033939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.033939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.274138 (E_RNA) where: Base-Base interactions energy: -403.866 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.140 local terms energy: -166.268166 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -47.008 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -551.387660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.387660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.630211 (E_RNA) where: Base-Base interactions energy: -395.745 where: short stacking energy: -149.737 Base-Backbone interact. energy: -0.001 local terms energy: -155.890017 where: bonds (distance) C4'-P energy: -28.817 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -30.666 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -47.218 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -513.801471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.234947 (E_RNA) where: Base-Base interactions energy: -382.744 where: short stacking energy: -142.401 Base-Backbone interact. energy: 1.617 local terms energy: -133.107730 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -36.624 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -491.227661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.227661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.789374 (E_RNA) where: Base-Base interactions energy: -365.329 where: short stacking energy: -133.891 Base-Backbone interact. energy: 1.322 local terms energy: -128.305434 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -31.622 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -488.931870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.931870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.421796 (E_RNA) where: Base-Base interactions energy: -348.985 where: short stacking energy: -124.727 Base-Backbone interact. energy: 0.091 local terms energy: -140.572277 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -37.721 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -442.742371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.742371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.552059 (E_RNA) where: Base-Base interactions energy: -321.860 where: short stacking energy: -114.352 Base-Backbone interact. energy: -0.214 local terms energy: -123.478711 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -27.426 Dist. restrs. and SS energy: 2.810 (S_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: 99 Temperature: 1.300000 Total energy: -461.079592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.079592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.113033 (E_RNA) where: Base-Base interactions energy: -334.960 where: short stacking energy: -120.150 Base-Backbone interact. energy: -1.045 local terms energy: -127.108209 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -27.680 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -28.482 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: 10, replica: 5 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -381.714237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.714237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.940931 (E_RNA) where: Base-Base interactions energy: -274.045 where: short stacking energy: -105.307 Base-Backbone interact. energy: 0.731 local terms energy: -115.627390 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 7.227 (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: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -587.909385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.909385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.975292 (E_RNA) where: Base-Base interactions energy: -425.552 where: short stacking energy: -170.327 Base-Backbone interact. energy: -0.007 local terms energy: -162.415625 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -581.639764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.639764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.685317 (E_RNA) where: Base-Base interactions energy: -421.963 where: short stacking energy: -172.258 Base-Backbone interact. energy: -0.232 local terms energy: -159.490401 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -48.719 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: 100 Temperature: 1.000000 Total energy: -568.029999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.029999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.245889 (E_RNA) where: Base-Base interactions energy: -411.495 where: short stacking energy: -162.814 Base-Backbone interact. energy: -0.009 local terms energy: -156.742418 where: bonds (distance) C4'-P energy: -25.121 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -552.470580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.470580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.634266 (E_RNA) where: Base-Base interactions energy: -401.323 where: short stacking energy: -157.363 Base-Backbone interact. energy: -0.007 local terms energy: -151.304355 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -521.163730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.163730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.557315 (E_RNA) where: Base-Base interactions energy: -384.670 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.633 local terms energy: -136.710608 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -495.440748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.440748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.996959 (E_RNA) where: Base-Base interactions energy: -361.108 where: short stacking energy: -126.176 Base-Backbone interact. energy: 0.276 local terms energy: -135.165028 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -33.507 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: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -486.692995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.692995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.199645 (E_RNA) where: Base-Base interactions energy: -356.362 where: short stacking energy: -133.497 Base-Backbone interact. energy: 0.910 local terms energy: -131.747954 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -35.996 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: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -438.652968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.652968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.511590 (E_RNA) where: Base-Base interactions energy: -320.469 where: short stacking energy: -125.138 Base-Backbone interact. energy: 0.918 local terms energy: -123.960224 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -31.058 Dist. restrs. and SS energy: 4.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -446.283833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.283833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.619772 (E_RNA) where: Base-Base interactions energy: -330.328 where: short stacking energy: -118.420 Base-Backbone interact. energy: -1.275 local terms energy: -116.016362 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -21.458 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -31.370 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: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -395.602957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.602957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.832422 (E_RNA) where: Base-Base interactions energy: -287.825 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.743 local terms energy: -110.264578 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 3.229 (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: 101 Temperature: 0.900000 Total energy: -577.449981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.449981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.612828 (E_RNA) where: Base-Base interactions energy: -408.494 where: short stacking energy: -163.818 Base-Backbone interact. energy: -0.289 local terms energy: -169.063068 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -26.753 tors. eta vs tors. theta energy: -48.495 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -570.952428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.952428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052317 (E_RNA) where: Base-Base interactions energy: -408.052 where: short stacking energy: -167.592 Base-Backbone interact. energy: -0.008 local terms energy: -163.046241 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -36.152 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -556.874776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.874776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.090725 (E_RNA) where: Base-Base interactions energy: -402.030 where: short stacking energy: -156.444 Base-Backbone interact. energy: -0.002 local terms energy: -155.058835 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.255 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -49.303 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -533.422504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.422504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.895832 (E_RNA) where: Base-Base interactions energy: -378.365 where: short stacking energy: -140.169 Base-Backbone interact. energy: -1.522 local terms energy: -155.638210 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -40.357 Dist. restrs. and SS energy: 1.473 (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: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -546.830397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.830397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.281715 (E_RNA) where: Base-Base interactions energy: -398.332 where: short stacking energy: -156.575 Base-Backbone interact. energy: -0.001 local terms energy: -148.949038 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -24.026 tors. eta vs tors. theta energy: -45.307 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -507.563346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.563346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.162575 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -139.407 Base-Backbone interact. energy: 3.867 local terms energy: -139.458567 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -24.233 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -486.064137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.064137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.357904 (E_RNA) where: Base-Base interactions energy: -353.198 where: short stacking energy: -133.916 Base-Backbone interact. energy: 0.974 local terms energy: -134.134255 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -30.630 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -31.051 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: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -478.455093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.455093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.416478 (E_RNA) where: Base-Base interactions energy: -372.387 where: short stacking energy: -140.159 Base-Backbone interact. energy: 3.042 local terms energy: -110.070930 where: bonds (distance) C4'-P energy: -9.033 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -449.019539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.019539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.069872 (E_RNA) where: Base-Base interactions energy: -323.995 where: short stacking energy: -125.226 Base-Backbone interact. energy: 1.084 local terms energy: -127.159419 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -31.149 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -32.443 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: 10, replica: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -371.488803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.488803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.638549 (E_RNA) where: Base-Base interactions energy: -286.640 where: short stacking energy: -100.816 Base-Backbone interact. energy: 4.182 local terms energy: -97.179876 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 8.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -578.670828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.670828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.862456 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -163.752 Base-Backbone interact. energy: -0.412 local terms energy: -163.733032 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.839 Dist. restrs. and SS energy: 0.192 (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: 102 Temperature: 0.950000 Total energy: -575.037950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.037950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.107761 (E_RNA) where: Base-Base interactions energy: -419.373 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.001 local terms energy: -155.734406 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -557.249550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.249550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.643411 (E_RNA) where: Base-Base interactions energy: -405.803 where: short stacking energy: -164.434 Base-Backbone interact. energy: -0.016 local terms energy: -151.824487 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -26.750 tors. eta vs tors. theta energy: -45.890 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -526.820026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.820026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.180809 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -146.365 Base-Backbone interact. energy: 3.268 local terms energy: -145.570209 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -38.676 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: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -543.539249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.539249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.840725 (E_RNA) where: Base-Base interactions energy: -397.781 where: short stacking energy: -151.814 Base-Backbone interact. energy: -0.083 local terms energy: -145.976663 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -46.220 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -498.113204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.113204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.108707 (E_RNA) where: Base-Base interactions energy: -371.171 where: short stacking energy: -140.309 Base-Backbone interact. energy: 1.446 local terms energy: -129.384193 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -36.235 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: 7, replica: 9 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -473.110862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.110862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.020248 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -135.913 Base-Backbone interact. energy: 0.706 local terms energy: -127.405799 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -455.155736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.155736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.324942 (E_RNA) where: Base-Base interactions energy: -339.382 where: short stacking energy: -130.405 Base-Backbone interact. energy: 1.925 local terms energy: -119.867558 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -34.461 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -438.135331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.135331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.784425 (E_RNA) where: Base-Base interactions energy: -317.214 where: short stacking energy: -119.442 Base-Backbone interact. energy: -1.343 local terms energy: -121.228169 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -370.495626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.495626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.413944 (E_RNA) where: Base-Base interactions energy: -270.466 where: short stacking energy: -100.216 Base-Backbone interact. energy: 0.789 local terms energy: -106.736889 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 5.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -575.781363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.781363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.102293 (E_RNA) where: Base-Base interactions energy: -422.573 where: short stacking energy: -170.301 Base-Backbone interact. energy: -0.053 local terms energy: -153.518292 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -49.713 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -582.816315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.816315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050200 (E_RNA) where: Base-Base interactions energy: -420.368 where: short stacking energy: -171.263 Base-Backbone interact. energy: -0.290 local terms energy: -165.141799 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -563.948657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.948657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.103651 (E_RNA) where: Base-Base interactions energy: -409.368 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.005 local terms energy: -154.730402 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -50.607 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: 6 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -556.289157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.289157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.661006 (E_RNA) where: Base-Base interactions energy: -402.692 where: short stacking energy: -158.411 Base-Backbone interact. energy: -0.731 local terms energy: -153.238078 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -514.034942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.034942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.636066 (E_RNA) where: Base-Base interactions energy: -372.270 where: short stacking energy: -134.316 Base-Backbone interact. energy: -1.376 local terms energy: -140.989981 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -35.885 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: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -485.395676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.395676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.387671 (E_RNA) where: Base-Base interactions energy: -346.947 where: short stacking energy: -131.443 Base-Backbone interact. energy: 0.746 local terms energy: -140.350266 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -497.418244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.418244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.078748 (E_RNA) where: Base-Base interactions energy: -362.973 where: short stacking energy: -136.003 Base-Backbone interact. energy: 0.016 local terms energy: -135.122057 where: bonds (distance) C4'-P energy: -18.995 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -36.432 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: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -460.542178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.542178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.769122 (E_RNA) where: Base-Base interactions energy: -340.215 where: short stacking energy: -124.063 Base-Backbone interact. energy: 1.725 local terms energy: -126.278985 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -448.389899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.389899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.791709 (E_RNA) where: Base-Base interactions energy: -325.174 where: short stacking energy: -114.711 Base-Backbone interact. energy: 1.020 local terms energy: -125.637291 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -32.562 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -373.312697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.312697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.219790 (E_RNA) where: Base-Base interactions energy: -259.573 where: short stacking energy: -97.938 Base-Backbone interact. energy: 1.810 local terms energy: -129.082999 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -27.361 Dist. restrs. and SS energy: 12.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -576.906690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.906690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.011433 (E_RNA) where: Base-Base interactions energy: -419.804 where: short stacking energy: -168.666 Base-Backbone interact. energy: -0.004 local terms energy: -157.203553 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -584.394396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.394396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454242 (E_RNA) where: Base-Base interactions energy: -417.722 where: short stacking energy: -166.355 Base-Backbone interact. energy: -0.200 local terms energy: -166.532108 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -26.396 tors. eta vs tors. theta energy: -51.706 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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -570.218296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.441151 (E_RNA) where: Base-Base interactions energy: -404.556 where: short stacking energy: -157.726 Base-Backbone interact. energy: 0.705 local terms energy: -166.590322 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -26.257 tors. eta vs tors. theta energy: -47.523 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: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -566.739943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.739943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794639 (E_RNA) where: Base-Base interactions energy: -415.061 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -151.732547 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -505.488323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.488323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.758706 (E_RNA) where: Base-Base interactions energy: -370.648 where: short stacking energy: -137.659 Base-Backbone interact. energy: 1.945 local terms energy: -137.055728 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -512.995193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.995193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.302212 (E_RNA) where: Base-Base interactions energy: -370.555 where: short stacking energy: -134.667 Base-Backbone interact. energy: -0.254 local terms energy: -144.798687 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -496.598022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.598022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.783306 (E_RNA) where: Base-Base interactions energy: -356.900 where: short stacking energy: -133.225 Base-Backbone interact. energy: -0.057 local terms energy: -141.826833 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -31.139 flat angles C4'-P-C4' energy: -34.348 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -481.055364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.055364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.904889 (E_RNA) where: Base-Base interactions energy: -345.887 where: short stacking energy: -119.906 Base-Backbone interact. energy: -0.649 local terms energy: -135.369029 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -31.759 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: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -383.019290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.019290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.823174 (E_RNA) where: Base-Base interactions energy: -277.304 where: short stacking energy: -101.798 Base-Backbone interact. energy: -0.519 local terms energy: -107.999849 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -27.910 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: 10, replica: 1 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -439.939991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.939991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.299571 (E_RNA) where: Base-Base interactions energy: -327.648 where: short stacking energy: -118.581 Base-Backbone interact. energy: -0.407 local terms energy: -116.244557 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 4.360 (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: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -579.005221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.005221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.106226 (E_RNA) where: Base-Base interactions energy: -411.263 where: short stacking energy: -162.819 Base-Backbone interact. energy: -0.046 local terms energy: -167.797070 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -570.146594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.146594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.379169 (E_RNA) where: Base-Base interactions energy: -414.196 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.002 local terms energy: -156.181607 where: bonds (distance) C4'-P energy: -26.361 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -46.320 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: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -555.607504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870267 (E_RNA) where: Base-Base interactions energy: -405.313 where: short stacking energy: -163.736 Base-Backbone interact. energy: -0.001 local terms energy: -150.556362 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -50.317 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -554.743423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.743423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.021224 (E_RNA) where: Base-Base interactions energy: -412.667 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.007 local terms energy: -142.347171 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -489.009966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.009966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.670102 (E_RNA) where: Base-Base interactions energy: -366.636 where: short stacking energy: -142.126 Base-Backbone interact. energy: -0.348 local terms energy: -122.685951 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -38.523 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: 105 Temperature: 1.150000 Total energy: -504.524565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.524565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.016211 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.489 local terms energy: -134.943463 where: bonds (distance) C4'-P energy: -20.498 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -496.075674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.075674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.370546 (E_RNA) where: Base-Base interactions energy: -362.340 where: short stacking energy: -132.796 Base-Backbone interact. energy: -2.132 local terms energy: -131.897769 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -36.338 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -386.953094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.953094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.809820 (E_RNA) where: Base-Base interactions energy: -302.665 where: short stacking energy: -112.568 Base-Backbone interact. energy: -0.782 local terms energy: -89.483599 where: bonds (distance) C4'-P energy: -15.961 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -25.162 Dist. restrs. and SS energy: 5.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -455.146911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.146911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.624813 (E_RNA) where: Base-Base interactions energy: -333.988 where: short stacking energy: -121.995 Base-Backbone interact. energy: -1.414 local terms energy: -121.222971 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -32.907 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: 10, replica: 1 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -460.549923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.549923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.174777 (E_RNA) where: Base-Base interactions energy: -337.695 where: short stacking energy: -126.523 Base-Backbone interact. energy: -0.741 local terms energy: -123.739570 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -575.329101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.329101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.565803 (E_RNA) where: Base-Base interactions energy: -418.779 where: short stacking energy: -166.240 Base-Backbone interact. energy: 1.567 local terms energy: -158.354547 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -49.489 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -569.882203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.882203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.006370 (E_RNA) where: Base-Base interactions energy: -410.479 where: short stacking energy: -166.058 Base-Backbone interact. energy: -0.004 local terms energy: -160.010692 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -566.465403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.465403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.645257 (E_RNA) where: Base-Base interactions energy: -400.393 where: short stacking energy: -160.517 Base-Backbone interact. energy: -0.604 local terms energy: -165.648224 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -49.659 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: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -560.432239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.432239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.606363 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -158.317 Base-Backbone interact. energy: -0.000 local terms energy: -158.194471 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -30.007 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -47.429 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -522.111260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.111260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.371047 (E_RNA) where: Base-Base interactions energy: -382.077 where: short stacking energy: -145.222 Base-Backbone interact. energy: 0.652 local terms energy: -140.946672 where: bonds (distance) C4'-P energy: -29.686 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -474.545293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.545293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.071616 (E_RNA) where: Base-Base interactions energy: -343.942 where: short stacking energy: -126.669 Base-Backbone interact. energy: 0.251 local terms energy: -131.380500 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -492.226078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.226078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727381 (E_RNA) where: Base-Base interactions energy: -368.800 where: short stacking energy: -141.296 Base-Backbone interact. energy: 0.115 local terms energy: -124.042900 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -36.538 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: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -385.292392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.292392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.577032 (E_RNA) where: Base-Base interactions energy: -281.635 where: short stacking energy: -98.703 Base-Backbone interact. energy: -1.274 local terms energy: -110.501835 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -20.290 Dist. restrs. and SS energy: 7.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -463.284350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.284350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.945137 (E_RNA) where: Base-Base interactions energy: -341.417 where: short stacking energy: -130.467 Base-Backbone interact. energy: 0.259 local terms energy: -125.786437 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -436.806112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.806112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.817456 (E_RNA) where: Base-Base interactions energy: -326.228 where: short stacking energy: -120.354 Base-Backbone interact. energy: -0.716 local terms energy: -116.873422 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -25.953 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -572.095174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.095174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317567 (E_RNA) where: Base-Base interactions energy: -415.516 where: short stacking energy: -161.122 Base-Backbone interact. energy: -0.128 local terms energy: -156.674040 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -46.424 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: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -574.455638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.455638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.888010 (E_RNA) where: Base-Base interactions energy: -414.007 where: short stacking energy: -165.379 Base-Backbone interact. energy: -0.011 local terms energy: -160.869910 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -47.305 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -581.586411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.622153 (E_RNA) where: Base-Base interactions energy: -414.616 where: short stacking energy: -165.441 Base-Backbone interact. energy: -0.010 local terms energy: -166.996944 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -36.360 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -51.534 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -522.654379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.986049 (E_RNA) where: Base-Base interactions energy: -373.816 where: short stacking energy: -134.273 Base-Backbone interact. energy: -0.200 local terms energy: -148.970172 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -25.627 tors. eta vs tors. theta energy: -34.274 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: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -549.134303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.134303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.602135 (E_RNA) where: Base-Base interactions energy: -409.016 where: short stacking energy: -154.425 Base-Backbone interact. energy: -0.325 local terms energy: -140.261886 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -509.301947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.301947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.863849 (E_RNA) where: Base-Base interactions energy: -374.587 where: short stacking energy: -136.981 Base-Backbone interact. energy: 3.721 local terms energy: -139.998182 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -456.355161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.355161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.239989 (E_RNA) where: Base-Base interactions energy: -324.171 where: short stacking energy: -119.480 Base-Backbone interact. energy: 0.029 local terms energy: -134.255597 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -457.926642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.926642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.306763 (E_RNA) where: Base-Base interactions energy: -343.968 where: short stacking energy: -127.217 Base-Backbone interact. energy: 0.611 local terms energy: -116.949211 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -366.186704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.186704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.848061 (E_RNA) where: Base-Base interactions energy: -269.865 where: short stacking energy: -99.344 Base-Backbone interact. energy: 1.541 local terms energy: -104.524932 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 6.661 (S_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: 107 Temperature: 1.350000 Total energy: -445.361613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.361613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.483093 (E_RNA) where: Base-Base interactions energy: -334.553 where: short stacking energy: -125.267 Base-Backbone interact. energy: -0.779 local terms energy: -114.151183 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -586.056302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.056302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.088840 (E_RNA) where: Base-Base interactions energy: -418.173 where: short stacking energy: -173.819 Base-Backbone interact. energy: -0.880 local terms energy: -167.035296 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -49.694 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -574.317747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.317747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456245 (E_RNA) where: Base-Base interactions energy: -413.969 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.050 local terms energy: -160.437115 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -46.563 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -526.676567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.676567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.925407 (E_RNA) where: Base-Base interactions energy: -392.876 where: short stacking energy: -145.589 Base-Backbone interact. energy: -0.157 local terms energy: -133.891591 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -37.147 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -563.773311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.773311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.806991 (E_RNA) where: Base-Base interactions energy: -411.940 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.058 local terms energy: -151.808805 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.972 Dist. restrs. and SS energy: 0.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -549.195749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.195749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.398444 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -150.152 Base-Backbone interact. energy: -0.002 local terms energy: -155.034267 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.203 (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: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -492.617763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.617763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.252025 (E_RNA) where: Base-Base interactions energy: -360.003 where: short stacking energy: -129.955 Base-Backbone interact. energy: 1.625 local terms energy: -134.874781 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -32.131 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -476.559116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.559116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.349139 (E_RNA) where: Base-Base interactions energy: -354.778 where: short stacking energy: -133.752 Base-Backbone interact. energy: 0.236 local terms energy: -124.806934 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.814 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -36.430 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: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -452.379978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.379978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.072416 (E_RNA) where: Base-Base interactions energy: -317.362 where: short stacking energy: -108.741 Base-Backbone interact. energy: 0.099 local terms energy: -136.809124 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -442.044670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.044670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.558989 (E_RNA) where: Base-Base interactions energy: -345.099 where: short stacking energy: -116.276 Base-Backbone interact. energy: 0.012 local terms energy: -97.472063 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -352.819650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.819650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.595852 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -101.488 Base-Backbone interact. energy: 1.120 local terms energy: -102.163093 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 9.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -585.468889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.468889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.498325 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -168.728 Base-Backbone interact. energy: -0.042 local terms energy: -161.865634 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -51.140 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: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -567.680199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.680199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.879668 (E_RNA) where: Base-Base interactions energy: -412.905 where: short stacking energy: -161.474 Base-Backbone interact. energy: -0.809 local terms energy: -154.165657 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -31.769 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -46.700 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -534.274175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.274175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.750506 (E_RNA) where: Base-Base interactions energy: -389.534 where: short stacking energy: -145.133 Base-Backbone interact. energy: 0.650 local terms energy: -147.229422 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.362 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -554.205063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.205063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.740872 (E_RNA) where: Base-Base interactions energy: -403.977 where: short stacking energy: -159.353 Base-Backbone interact. energy: -0.001 local terms energy: -150.763379 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -47.242 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: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -549.061328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.061328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.282786 (E_RNA) where: Base-Base interactions energy: -402.916 where: short stacking energy: -159.195 Base-Backbone interact. energy: -0.039 local terms energy: -146.327702 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -502.468695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.468695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.421804 (E_RNA) where: Base-Base interactions energy: -355.039 where: short stacking energy: -134.926 Base-Backbone interact. energy: -1.329 local terms energy: -147.900881 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -467.065601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.065601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.495063 (E_RNA) where: Base-Base interactions energy: -348.840 where: short stacking energy: -133.641 Base-Backbone interact. energy: 1.062 local terms energy: -120.716853 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -33.396 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -450.589056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.589056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.975727 (E_RNA) where: Base-Base interactions energy: -333.858 where: short stacking energy: -125.529 Base-Backbone interact. energy: 3.569 local terms energy: -125.736177 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 4.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -463.189624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.189624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.215463 (E_RNA) where: Base-Base interactions energy: -346.764 where: short stacking energy: -132.253 Base-Backbone interact. energy: -0.169 local terms energy: -117.282887 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -366.154058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.154058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.180677 (E_RNA) where: Base-Base interactions energy: -259.498 where: short stacking energy: -89.398 Base-Backbone interact. energy: 0.008 local terms energy: -117.690900 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 11.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -576.544300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.755674 (E_RNA) where: Base-Base interactions energy: -411.085 where: short stacking energy: -164.307 Base-Backbone interact. energy: -0.955 local terms energy: -164.715713 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -575.711697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.711697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.777248 (E_RNA) where: Base-Base interactions energy: -416.270 where: short stacking energy: -163.526 Base-Backbone interact. energy: -0.590 local terms energy: -158.916753 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -564.564669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.564669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.835272 (E_RNA) where: Base-Base interactions energy: -407.947 where: short stacking energy: -165.463 Base-Backbone interact. energy: -0.007 local terms energy: -156.882152 where: bonds (distance) C4'-P energy: -31.077 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -45.923 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -525.574906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.823822 (E_RNA) where: Base-Base interactions energy: -393.230 where: short stacking energy: -148.760 Base-Backbone interact. energy: -1.226 local terms energy: -131.367626 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -544.675055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.675055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.036612 (E_RNA) where: Base-Base interactions energy: -395.010 where: short stacking energy: -156.125 Base-Backbone interact. energy: -0.316 local terms energy: -149.711080 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -45.824 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -503.042054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.042054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.800561 (E_RNA) where: Base-Base interactions energy: -371.675 where: short stacking energy: -138.586 Base-Backbone interact. energy: 0.476 local terms energy: -133.248180 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -481.435125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.435125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.170052 (E_RNA) where: Base-Base interactions energy: -358.745 where: short stacking energy: -140.092 Base-Backbone interact. energy: -0.460 local terms energy: -123.964867 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 1.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -451.882712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.882712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.802187 (E_RNA) where: Base-Base interactions energy: -334.618 where: short stacking energy: -127.438 Base-Backbone interact. energy: 2.116 local terms energy: -121.300538 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -455.495186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.495186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280007 (E_RNA) where: Base-Base interactions energy: -338.003 where: short stacking energy: -132.005 Base-Backbone interact. energy: 3.922 local terms energy: -125.198559 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 3.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -355.050296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.050296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.200735 (E_RNA) where: Base-Base interactions energy: -277.888 where: short stacking energy: -109.519 Base-Backbone interact. energy: 3.221 local terms energy: -95.534325 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 15.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -587.058849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.058849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.738998 (E_RNA) where: Base-Base interactions energy: -423.148 where: short stacking energy: -172.469 Base-Backbone interact. energy: -0.001 local terms energy: -164.798787 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -46.809 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -575.665836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.665836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.746544 (E_RNA) where: Base-Base interactions energy: -411.521 where: short stacking energy: -166.617 Base-Backbone interact. energy: -0.047 local terms energy: -164.178045 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -49.444 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: 111 Temperature: 1.000000 Total energy: -567.880774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.880774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.233052 (E_RNA) where: Base-Base interactions energy: -409.901 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.001 local terms energy: -158.330950 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -30.917 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.695 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: 111 Temperature: 1.050000 Total energy: -548.500298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.500298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.691462 (E_RNA) where: Base-Base interactions energy: -387.654 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.004 local terms energy: -161.032742 where: bonds (distance) C4'-P energy: -31.143 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -45.852 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -514.732249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.732249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928045 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -147.744 Base-Backbone interact. energy: 0.207 local terms energy: -146.170997 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -39.828 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -507.775089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.775089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.279039 (E_RNA) where: Base-Base interactions energy: -377.676 where: short stacking energy: -144.542 Base-Backbone interact. energy: 3.207 local terms energy: -133.810533 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -36.011 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: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -477.522159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.522159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.748956 (E_RNA) where: Base-Base interactions energy: -345.306 where: short stacking energy: -137.461 Base-Backbone interact. energy: -0.529 local terms energy: -133.914008 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 2.227 (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: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -473.965641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.965641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.040346 (E_RNA) where: Base-Base interactions energy: -353.166 where: short stacking energy: -135.155 Base-Backbone interact. energy: -0.557 local terms energy: -122.317900 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -34.602 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -463.459773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.459773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.324686 (E_RNA) where: Base-Base interactions energy: -331.992 where: short stacking energy: -122.760 Base-Backbone interact. energy: -1.147 local terms energy: -132.185247 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -347.609925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.609925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.741776 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -86.927 Base-Backbone interact. energy: 1.655 local terms energy: -107.419095 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 5.132 (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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -574.103862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.103862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.607064 (E_RNA) where: Base-Base interactions energy: -416.464 where: short stacking energy: -163.351 Base-Backbone interact. energy: -0.239 local terms energy: -157.904659 where: bonds (distance) C4'-P energy: -26.182 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -48.457 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: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -580.402878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.402878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.583214 (E_RNA) where: Base-Base interactions energy: -414.807 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.042 local terms energy: -165.733438 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -51.858 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: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -566.647995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.647995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.913131 (E_RNA) where: Base-Base interactions energy: -410.692 where: short stacking energy: -171.779 Base-Backbone interact. energy: -0.002 local terms energy: -156.218829 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.835 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -558.451021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.451021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.582238 (E_RNA) where: Base-Base interactions energy: -403.652 where: short stacking energy: -162.477 Base-Backbone interact. energy: -0.114 local terms energy: -154.816541 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -24.010 tors. eta vs tors. theta energy: -49.132 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -509.610373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.610373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.988197 (E_RNA) where: Base-Base interactions energy: -381.792 where: short stacking energy: -143.753 Base-Backbone interact. energy: 2.754 local terms energy: -130.950334 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -500.166389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.166389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887266 (E_RNA) where: Base-Base interactions energy: -369.900 where: short stacking energy: -140.428 Base-Backbone interact. energy: 0.595 local terms energy: -131.581584 where: bonds (distance) C4'-P energy: -18.776 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -496.276896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.276896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.780078 (E_RNA) where: Base-Base interactions energy: -366.364 where: short stacking energy: -130.873 Base-Backbone interact. energy: 7.183 local terms energy: -137.598589 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -483.260989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.260989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.886153 (E_RNA) where: Base-Base interactions energy: -354.789 where: short stacking energy: -136.256 Base-Backbone interact. energy: -0.072 local terms energy: -130.025032 where: bonds (distance) C4'-P energy: -27.248 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -32.494 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -447.460367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.460367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.757462 (E_RNA) where: Base-Base interactions energy: -336.877 where: short stacking energy: -128.486 Base-Backbone interact. energy: -1.775 local terms energy: -110.105937 where: bonds (distance) C4'-P energy: -11.091 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -334.116402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.116402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.323683 (E_RNA) where: Base-Base interactions energy: -245.650 where: short stacking energy: -88.734 Base-Backbone interact. energy: 0.703 local terms energy: -97.376820 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -16.271 Dist. restrs. and SS energy: 8.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -587.559650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.559650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.780461 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.124 local terms energy: -164.955827 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -50.789 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: 113 Temperature: 0.950000 Total energy: -584.454297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.676211 (E_RNA) where: Base-Base interactions energy: -420.659 where: short stacking energy: -162.105 Base-Backbone interact. energy: -0.001 local terms energy: -164.017009 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -47.247 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -562.476507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.857775 (E_RNA) where: Base-Base interactions energy: -405.717 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.002 local terms energy: -157.138613 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -551.150859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.150859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.419183 (E_RNA) where: Base-Base interactions energy: -403.422 where: short stacking energy: -154.265 Base-Backbone interact. energy: 0.206 local terms energy: -148.202932 where: bonds (distance) C4'-P energy: -16.419 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -44.687 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -522.064615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.064615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.551493 (E_RNA) where: Base-Base interactions energy: -384.759 where: short stacking energy: -149.268 Base-Backbone interact. energy: -0.818 local terms energy: -136.974632 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -38.787 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: 6, replica: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -511.107338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.107338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.891805 (E_RNA) where: Base-Base interactions energy: -380.452 where: short stacking energy: -145.093 Base-Backbone interact. energy: 0.849 local terms energy: -133.289337 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -38.547 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: 113 Temperature: 1.200000 Total energy: -481.152041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.152041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.162569 (E_RNA) where: Base-Base interactions energy: -352.282 where: short stacking energy: -129.487 Base-Backbone interact. energy: 1.467 local terms energy: -131.346836 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -457.702805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.702805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.551638 (E_RNA) where: Base-Base interactions energy: -352.912 where: short stacking energy: -137.148 Base-Backbone interact. energy: 6.355 local terms energy: -113.033287 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -459.304838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.304838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.308981 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.188 local terms energy: -126.744074 where: bonds (distance) C4'-P energy: -27.977 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -26.561 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -33.736 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -319.587421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.587421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.825979 (E_RNA) where: Base-Base interactions energy: -237.339 where: short stacking energy: -82.304 Base-Backbone interact. energy: -1.239 local terms energy: -98.248455 where: bonds (distance) C4'-P energy: -17.491 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -17.665 Dist. restrs. and SS energy: 17.239 (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: 114 Temperature: 0.900000 Total energy: -574.745692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.745692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.206075 (E_RNA) where: Base-Base interactions energy: -412.114 where: short stacking energy: -163.070 Base-Backbone interact. energy: -0.331 local terms energy: -162.907129 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -565.707717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.707717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.907312 (E_RNA) where: Base-Base interactions energy: -402.554 where: short stacking energy: -163.643 Base-Backbone interact. energy: -0.045 local terms energy: -163.308258 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -25.608 tors. eta vs tors. theta energy: -48.111 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: 114 Temperature: 1.000000 Total energy: -563.991743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.991743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353387 (E_RNA) where: Base-Base interactions energy: -406.519 where: short stacking energy: -161.414 Base-Backbone interact. energy: -0.004 local terms energy: -157.830712 where: bonds (distance) C4'-P energy: -29.617 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -45.065 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: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -561.011310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.011310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.546073 (E_RNA) where: Base-Base interactions energy: -396.745 where: short stacking energy: -159.243 Base-Backbone interact. energy: -0.632 local terms energy: -164.168884 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -47.685 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: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -504.712748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.712748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.936968 (E_RNA) where: Base-Base interactions energy: -379.747 where: short stacking energy: -141.482 Base-Backbone interact. energy: -1.956 local terms energy: -124.641819 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -38.358 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -509.155240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.549781 (E_RNA) where: Base-Base interactions energy: -375.404 where: short stacking energy: -149.775 Base-Backbone interact. energy: -0.375 local terms energy: -133.771277 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -31.204 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -478.887945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.887945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.643183 (E_RNA) where: Base-Base interactions energy: -354.658 where: short stacking energy: -135.449 Base-Backbone interact. energy: 0.926 local terms energy: -127.911471 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 2.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -495.333917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.333917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.380236 (E_RNA) where: Base-Base interactions energy: -357.235 where: short stacking energy: -135.873 Base-Backbone interact. energy: 1.738 local terms energy: -142.061589 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -472.940766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.940766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.329696 (E_RNA) where: Base-Base interactions energy: -357.039 where: short stacking energy: -129.575 Base-Backbone interact. energy: -0.417 local terms energy: -116.132590 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -357.387726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.387726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.868579 (E_RNA) where: Base-Base interactions energy: -267.903 where: short stacking energy: -111.454 Base-Backbone interact. energy: -0.563 local terms energy: -104.402475 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -24.079 Dist. restrs. and SS energy: 15.481 (S_DIST_RNA) chem. 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: -584.026839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.026839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.220442 (E_RNA) where: Base-Base interactions energy: -411.758 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.003 local terms energy: -172.460206 where: bonds (distance) C4'-P energy: -29.687 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -51.972 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -568.441023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.441023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.492923 (E_RNA) where: Base-Base interactions energy: -409.973 where: short stacking energy: -160.834 Base-Backbone interact. energy: -0.580 local terms energy: -157.939790 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.645 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -558.410401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.410401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.687879 (E_RNA) where: Base-Base interactions energy: -401.062 where: short stacking energy: -154.815 Base-Backbone interact. energy: -0.213 local terms energy: -157.412831 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -33.541 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -47.310 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -544.720297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.720297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.733986 (E_RNA) where: Base-Base interactions energy: -398.340 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.728 local terms energy: -145.666439 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -487.650248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.650248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.216658 (E_RNA) where: Base-Base interactions energy: -359.020 where: short stacking energy: -140.944 Base-Backbone interact. energy: -0.063 local terms energy: -129.133823 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -493.523079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.523079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.416642 (E_RNA) where: Base-Base interactions energy: -359.540 where: short stacking energy: -137.026 Base-Backbone interact. energy: -1.620 local terms energy: -137.256948 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.894 (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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -511.037322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.037322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.130155 (E_RNA) where: Base-Base interactions energy: -378.882 where: short stacking energy: -148.941 Base-Backbone interact. energy: -0.673 local terms energy: -132.574648 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -40.396 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: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -468.577049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.577049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.151019 (E_RNA) where: Base-Base interactions energy: -353.549 where: short stacking energy: -126.322 Base-Backbone interact. energy: 1.212 local terms energy: -116.813661 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -30.153 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -458.347764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.347764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.555781 (E_RNA) where: Base-Base interactions energy: -331.785 where: short stacking energy: -121.127 Base-Backbone interact. energy: -0.540 local terms energy: -129.230675 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -34.402 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -394.398592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.398592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.700445 (E_RNA) where: Base-Base interactions energy: -290.544 where: short stacking energy: -112.790 Base-Backbone interact. energy: -0.185 local terms energy: -115.971682 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -32.057 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: 1, replica: 6 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -588.322903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.322903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.387108 (E_RNA) where: Base-Base interactions energy: -418.998 where: short stacking energy: -169.310 Base-Backbone interact. energy: -0.003 local terms energy: -169.385942 where: bonds (distance) C4'-P energy: -32.303 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -50.004 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: 8 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -571.737180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.737180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.837667 (E_RNA) where: Base-Base interactions energy: -404.917 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.006 local terms energy: -166.915209 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -48.339 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: 10 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -566.535816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.535816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869454 (E_RNA) where: Base-Base interactions energy: -405.452 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.316 local terms energy: -161.102286 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -33.599 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -46.921 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: 116 Temperature: 1.050000 Total energy: -536.856580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.856580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.189028 (E_RNA) where: Base-Base interactions energy: -394.695 where: short stacking energy: -152.853 Base-Backbone interact. energy: -0.225 local terms energy: -142.268388 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -42.621 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: 116 Temperature: 1.100000 Total energy: -507.404931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.404931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.747064 (E_RNA) where: Base-Base interactions energy: -380.986 where: short stacking energy: -138.629 Base-Backbone interact. energy: -0.486 local terms energy: -126.274780 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -488.202565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.202565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.668742 (E_RNA) where: Base-Base interactions energy: -358.749 where: short stacking energy: -129.310 Base-Backbone interact. energy: -0.633 local terms energy: -129.285941 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -510.025399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.025399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347267 (E_RNA) where: Base-Base interactions energy: -369.199 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.111 local terms energy: -141.306852 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 0.322 (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: 116 Temperature: 1.250000 Total energy: -483.554999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.554999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.272969 (E_RNA) where: Base-Base interactions energy: -362.529 where: short stacking energy: -131.243 Base-Backbone interact. energy: 0.290 local terms energy: -125.058347 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -37.470 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -473.794888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.794888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.800245 (E_RNA) where: Base-Base interactions energy: -352.858 where: short stacking energy: -126.357 Base-Backbone interact. energy: 0.911 local terms energy: -123.981207 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -405.782449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.782449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.485463 (E_RNA) where: Base-Base interactions energy: -297.010 where: short stacking energy: -119.871 Base-Backbone interact. energy: -0.203 local terms energy: -115.115174 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 4.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -579.070321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.251874 (E_RNA) where: Base-Base interactions energy: -415.628 where: short stacking energy: -164.372 Base-Backbone interact. energy: 0.010 local terms energy: -163.633973 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -50.763 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: 117 Temperature: 0.950000 Total energy: -567.456016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.456016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.652417 (E_RNA) where: Base-Base interactions energy: -416.003 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.004 local terms energy: -151.645552 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -50.541 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: 117 Temperature: 1.000000 Total energy: -571.082990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.082990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.267499 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -164.491 Base-Backbone interact. energy: -0.206 local terms energy: -159.699865 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.774 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -512.415033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.415033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.436087 (E_RNA) where: Base-Base interactions energy: -373.059 where: short stacking energy: -132.949 Base-Backbone interact. energy: -1.374 local terms energy: -139.003940 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -38.971 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: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -541.363243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.363243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.885804 (E_RNA) where: Base-Base interactions energy: -391.335 where: short stacking energy: -156.277 Base-Backbone interact. energy: -0.045 local terms energy: -150.505002 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -486.296676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.296676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.969813 (E_RNA) where: Base-Base interactions energy: -354.226 where: short stacking energy: -132.572 Base-Backbone interact. energy: -0.247 local terms energy: -134.496686 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -484.860654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.860654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.370439 (E_RNA) where: Base-Base interactions energy: -354.406 where: short stacking energy: -129.440 Base-Backbone interact. energy: -0.207 local terms energy: -130.757305 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -27.269 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -506.296276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.296276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.001105 (E_RNA) where: Base-Base interactions energy: -374.653 where: short stacking energy: -138.802 Base-Backbone interact. energy: 0.853 local terms energy: -133.200949 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -37.481 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: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -449.864036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.864036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.924329 (E_RNA) where: Base-Base interactions energy: -340.197 where: short stacking energy: -123.656 Base-Backbone interact. energy: 2.558 local terms energy: -113.285282 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -19.660 flat angles P-C4'-P energy: -13.367 tors. eta vs tors. theta energy: -34.471 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: 10, replica: 5 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -415.285584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.285584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.688827 (E_RNA) where: Base-Base interactions energy: -295.909 where: short stacking energy: -111.261 Base-Backbone interact. energy: -0.104 local terms energy: -125.675540 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -26.964 Dist. restrs. and SS energy: 6.403 (S_DIST_RNA) chem. 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: -582.781975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.781975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.063482 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -169.466 Base-Backbone interact. energy: -0.103 local terms energy: -163.196130 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -557.127408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.127408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.194603 (E_RNA) where: Base-Base interactions energy: -403.722 where: short stacking energy: -157.529 Base-Backbone interact. energy: -0.013 local terms energy: -153.458970 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -49.352 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: 118 Temperature: 1.000000 Total energy: -565.685200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.685200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.049974 (E_RNA) where: Base-Base interactions energy: -407.008 where: short stacking energy: -158.581 Base-Backbone interact. energy: -0.012 local terms energy: -159.029902 where: bonds (distance) C4'-P energy: -24.811 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -519.260154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.798685 (E_RNA) where: Base-Base interactions energy: -382.182 where: short stacking energy: -138.896 Base-Backbone interact. energy: -0.924 local terms energy: -136.694840 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -39.489 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -555.746395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.746395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.984236 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -157.044 Base-Backbone interact. energy: -0.002 local terms energy: -157.635613 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -47.023 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: 9 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -483.407130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.407130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.766931 (E_RNA) where: Base-Base interactions energy: -350.298 where: short stacking energy: -133.732 Base-Backbone interact. energy: -0.371 local terms energy: -135.098054 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -37.904 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: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -489.180408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.180408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.390592 (E_RNA) where: Base-Base interactions energy: -364.325 where: short stacking energy: -134.778 Base-Backbone interact. energy: 2.694 local terms energy: -128.759529 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -30.798 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -472.052672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.052672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.847915 (E_RNA) where: Base-Base interactions energy: -339.705 where: short stacking energy: -130.110 Base-Backbone interact. energy: -0.652 local terms energy: -137.991598 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -35.487 Dist. restrs. and SS energy: 3.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -444.608747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.608747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.665143 (E_RNA) where: Base-Base interactions energy: -336.135 where: short stacking energy: -129.951 Base-Backbone interact. energy: -0.604 local terms energy: -112.926077 where: bonds (distance) C4'-P energy: -10.548 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -29.869 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -387.822267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.822267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.754643 (E_RNA) where: Base-Base interactions energy: -284.561 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.209 local terms energy: -112.984065 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 9.932 (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: 119 Temperature: 0.900000 Total energy: -573.642401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.642401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.708603 (E_RNA) where: Base-Base interactions energy: -408.868 where: short stacking energy: -162.835 Base-Backbone interact. energy: -0.002 local terms energy: -164.837959 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -26.165 tors. eta vs tors. theta energy: -48.655 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -564.903713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.903713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347038 (E_RNA) where: Base-Base interactions energy: -401.102 where: short stacking energy: -158.038 Base-Backbone interact. energy: 0.638 local terms energy: -164.882922 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -37.035 flat angles P-C4'-P energy: -25.940 tors. eta vs tors. theta energy: -47.740 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: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -565.633919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.633919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.075884 (E_RNA) where: Base-Base interactions energy: -406.052 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.280 local terms energy: -159.924313 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.442 (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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -568.767742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.767742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.840077 (E_RNA) where: Base-Base interactions energy: -408.822 where: short stacking energy: -160.126 Base-Backbone interact. energy: -0.001 local terms energy: -160.017275 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -30.787 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -525.242121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.242121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.849372 (E_RNA) where: Base-Base interactions energy: -377.898 where: short stacking energy: -147.303 Base-Backbone interact. energy: -1.191 local terms energy: -146.760382 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -478.474018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.474018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.736005 (E_RNA) where: Base-Base interactions energy: -355.990 where: short stacking energy: -131.374 Base-Backbone interact. energy: -0.521 local terms energy: -123.224941 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -479.328711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.328711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.676488 (E_RNA) where: Base-Base interactions energy: -351.008 where: short stacking energy: -126.204 Base-Backbone interact. energy: 0.810 local terms energy: -129.831902 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -463.513289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.513289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.609344 (E_RNA) where: Base-Base interactions energy: -338.007 where: short stacking energy: -131.400 Base-Backbone interact. energy: 3.284 local terms energy: -136.211420 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 6.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -466.857729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.857729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.482444 (E_RNA) where: Base-Base interactions energy: -355.052 where: short stacking energy: -135.595 Base-Backbone interact. energy: 3.140 local terms energy: -119.755734 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.185 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -379.935565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.935565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.341250 (E_RNA) where: Base-Base interactions energy: -276.347 where: short stacking energy: -103.225 Base-Backbone interact. energy: 4.966 local terms energy: -116.960206 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -25.768 Dist. restrs. and SS energy: 8.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -579.513141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.623734 (E_RNA) where: Base-Base interactions energy: -413.159 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.003 local terms energy: -166.461774 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -27.360 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -575.076398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.076398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.395498 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -162.165 Base-Backbone interact. energy: 0.610 local terms energy: -167.289300 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -564.148273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.148273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.679693 (E_RNA) where: Base-Base interactions energy: -400.239 where: short stacking energy: -159.102 Base-Backbone interact. energy: -0.005 local terms energy: -164.601063 where: bonds (distance) C4'-P energy: -28.673 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -49.175 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -550.422218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.422218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.798682 (E_RNA) where: Base-Base interactions energy: -407.091 where: short stacking energy: -166.380 Base-Backbone interact. energy: -0.006 local terms energy: -143.701987 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -498.057844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.057844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.691781 (E_RNA) where: Base-Base interactions energy: -363.077 where: short stacking energy: -133.146 Base-Backbone interact. energy: -0.024 local terms energy: -135.590180 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -505.968167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.968167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.601513 (E_RNA) where: Base-Base interactions energy: -377.547 where: short stacking energy: -141.727 Base-Backbone interact. energy: 0.883 local terms energy: -130.130345 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -37.390 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -480.955049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.955049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.974433 (E_RNA) where: Base-Base interactions energy: -353.078 where: short stacking energy: -133.609 Base-Backbone interact. energy: 0.338 local terms energy: -131.235316 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 3.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -464.025030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.025030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.579239 (E_RNA) where: Base-Base interactions energy: -345.209 where: short stacking energy: -119.069 Base-Backbone interact. energy: 0.632 local terms energy: -121.073083 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -460.627249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.627249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.500124 (E_RNA) where: Base-Base interactions energy: -346.237 where: short stacking energy: -131.479 Base-Backbone interact. energy: 0.432 local terms energy: -117.962978 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -395.192666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.192666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.206320 (E_RNA) where: Base-Base interactions energy: -285.915 where: short stacking energy: -111.447 Base-Backbone interact. energy: 0.669 local terms energy: -115.960163 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 6.014 (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: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -576.948788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.182384 (E_RNA) where: Base-Base interactions energy: -413.844 where: short stacking energy: -164.036 Base-Backbone interact. energy: -0.042 local terms energy: -163.296679 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -50.710 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: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -561.445497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.445497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.679408 (E_RNA) where: Base-Base interactions energy: -405.496 where: short stacking energy: -159.317 Base-Backbone interact. energy: -0.085 local terms energy: -157.198907 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -572.624398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.783825 (E_RNA) where: Base-Base interactions energy: -415.292 where: short stacking energy: -168.334 Base-Backbone interact. energy: -0.000 local terms energy: -157.491134 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -51.887 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -561.002246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.002246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.329550 (E_RNA) where: Base-Base interactions energy: -409.320 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.000 local terms energy: -152.311976 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -496.246107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.246107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.019498 (E_RNA) where: Base-Base interactions energy: -365.007 where: short stacking energy: -140.357 Base-Backbone interact. energy: 0.613 local terms energy: -132.693883 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -486.084454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.084454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.084046 (E_RNA) where: Base-Base interactions energy: -353.804 where: short stacking energy: -139.380 Base-Backbone interact. energy: -0.757 local terms energy: -135.523244 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 4.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -491.278600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.278600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.548064 (E_RNA) where: Base-Base interactions energy: -362.837 where: short stacking energy: -141.242 Base-Backbone interact. energy: 6.707 local terms energy: -139.648434 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.420 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.230 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -469.678360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.678360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.135489 (E_RNA) where: Base-Base interactions energy: -344.450 where: short stacking energy: -131.448 Base-Backbone interact. energy: -0.110 local terms energy: -129.575163 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -445.144086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.144086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.615679 (E_RNA) where: Base-Base interactions energy: -320.410 where: short stacking energy: -123.271 Base-Backbone interact. energy: -2.891 local terms energy: -124.314402 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -35.501 Dist. restrs. and SS energy: 2.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -410.116162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.116162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.886715 (E_RNA) where: Base-Base interactions energy: -294.230 where: short stacking energy: -108.001 Base-Backbone interact. energy: 1.320 local terms energy: -127.032742 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 8.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -584.127495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.127495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.288250 (E_RNA) where: Base-Base interactions energy: -419.068 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.003 local terms energy: -165.217562 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -50.486 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: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -563.879917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.879917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.102443 (E_RNA) where: Base-Base interactions energy: -413.586 where: short stacking energy: -167.148 Base-Backbone interact. energy: -0.007 local terms energy: -150.508874 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -565.830892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.991450 (E_RNA) where: Base-Base interactions energy: -417.425 where: short stacking energy: -172.206 Base-Backbone interact. energy: -0.164 local terms energy: -148.402782 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -50.088 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -559.409876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.409876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.498529 (E_RNA) where: Base-Base interactions energy: -404.003 where: short stacking energy: -161.447 Base-Backbone interact. energy: -0.303 local terms energy: -155.698636 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -492.245788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.245788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.794013 (E_RNA) where: Base-Base interactions energy: -359.156 where: short stacking energy: -144.136 Base-Backbone interact. energy: -1.222 local terms energy: -135.416589 where: bonds (distance) C4'-P energy: -30.797 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -38.316 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: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -481.587526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.587526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.176035 (E_RNA) where: Base-Base interactions energy: -359.731 where: short stacking energy: -138.120 Base-Backbone interact. energy: 2.225 local terms energy: -125.669801 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -40.331 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: 7, replica: 1 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -484.341785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.341785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.312490 (E_RNA) where: Base-Base interactions energy: -349.576 where: short stacking energy: -126.088 Base-Backbone interact. energy: -1.576 local terms energy: -134.160272 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -38.166 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: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -483.194642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.194642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994817 (E_RNA) where: Base-Base interactions energy: -359.629 where: short stacking energy: -138.003 Base-Backbone interact. energy: -0.785 local terms energy: -124.581384 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -13.178 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -36.114 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -455.161317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.161317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.123863 (E_RNA) where: Base-Base interactions energy: -342.603 where: short stacking energy: -133.028 Base-Backbone interact. energy: -0.448 local terms energy: -114.072759 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -33.550 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: 122 Temperature: 1.350000 Total energy: -417.935415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.935415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.978459 (E_RNA) where: Base-Base interactions energy: -308.147 where: short stacking energy: -121.122 Base-Backbone interact. energy: 0.645 local terms energy: -114.476408 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -29.179 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -32.073 Dist. restrs. and SS energy: 4.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -580.120186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.120186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.262305 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -166.250 Base-Backbone interact. energy: -0.613 local terms energy: -167.592622 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -51.382 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -573.329428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.329428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.425532 (E_RNA) where: Base-Base interactions energy: -411.444 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.001 local terms energy: -161.980603 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -47.630 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: 123 Temperature: 1.000000 Total energy: -556.333854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.333854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.379202 (E_RNA) where: Base-Base interactions energy: -401.943 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.005 local terms energy: -154.430670 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -23.169 tors. eta vs tors. theta energy: -45.743 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -561.540462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.570573 (E_RNA) where: Base-Base interactions energy: -403.647 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.416 local terms energy: -158.246796 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -48.668 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -498.737105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.737105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.330235 (E_RNA) where: Base-Base interactions energy: -368.711 where: short stacking energy: -139.917 Base-Backbone interact. energy: -0.406 local terms energy: -130.212604 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -498.044328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.044328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.230035 (E_RNA) where: Base-Base interactions energy: -363.414 where: short stacking energy: -139.134 Base-Backbone interact. energy: 2.881 local terms energy: -138.696279 where: bonds (distance) C4'-P energy: -28.635 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -37.622 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: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -482.271924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.271924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.984599 (E_RNA) where: Base-Base interactions energy: -369.834 where: short stacking energy: -141.029 Base-Backbone interact. energy: -0.544 local terms energy: -112.607035 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -477.625518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.625518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.383178 (E_RNA) where: Base-Base interactions energy: -346.369 where: short stacking energy: -125.698 Base-Backbone interact. energy: -0.851 local terms energy: -131.162693 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -15.738 tors. eta vs tors. theta energy: -36.232 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: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -504.803044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.803044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.665023 (E_RNA) where: Base-Base interactions energy: -363.134 where: short stacking energy: -137.644 Base-Backbone interact. energy: 1.041 local terms energy: -143.572406 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.862 (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: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -419.615136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.615136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.568678 (E_RNA) where: Base-Base interactions energy: -300.276 where: short stacking energy: -110.661 Base-Backbone interact. energy: -0.406 local terms energy: -124.886070 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -28.121 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: 124 Temperature: 0.900000 Total energy: -580.208004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.208004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.427210 (E_RNA) where: Base-Base interactions energy: -416.904 where: short stacking energy: -166.709 Base-Backbone interact. energy: -0.066 local terms energy: -163.457278 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -33.756 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -568.013799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.013799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.363118 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -161.607 Base-Backbone interact. energy: -0.001 local terms energy: -164.887592 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.122 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: 3, replica: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -576.169022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.169022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.294520 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.212 local terms energy: -167.435553 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -28.834 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -558.811869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.811869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.175522 (E_RNA) where: Base-Base interactions energy: -400.154 where: short stacking energy: -157.034 Base-Backbone interact. energy: -0.242 local terms energy: -159.408016 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.364 (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: 1 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -515.775750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.775750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.493788 (E_RNA) where: Base-Base interactions energy: -382.134 where: short stacking energy: -142.011 Base-Backbone interact. energy: -0.250 local terms energy: -134.109927 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -40.060 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: 6, replica: 9 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -484.827369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.827369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.078040 (E_RNA) where: Base-Base interactions energy: -359.809 where: short stacking energy: -144.524 Base-Backbone interact. energy: -0.197 local terms energy: -126.071909 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -458.757604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.757604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.564953 (E_RNA) where: Base-Base interactions energy: -344.125 where: short stacking energy: -129.756 Base-Backbone interact. energy: -0.690 local terms energy: -119.137228 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -479.912792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.912792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212026 (E_RNA) where: Base-Base interactions energy: -346.311 where: short stacking energy: -128.957 Base-Backbone interact. energy: 5.051 local terms energy: -142.300478 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -32.052 Dist. restrs. and SS energy: 3.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -477.723337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.723337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.878228 (E_RNA) where: Base-Base interactions energy: -339.873 where: short stacking energy: -118.513 Base-Backbone interact. energy: -0.870 local terms energy: -140.135344 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -28.770 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 3.155 (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: 124 Temperature: 1.350000 Total energy: -427.102250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.102250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.808869 (E_RNA) where: Base-Base interactions energy: -301.393 where: short stacking energy: -100.739 Base-Backbone interact. energy: -0.284 local terms energy: -129.131098 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -34.499 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: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -570.959634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.959634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.046010 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -157.548 Base-Backbone interact. energy: -0.872 local terms energy: -166.115916 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -569.229489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.229489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.420852 (E_RNA) where: Base-Base interactions energy: -412.255 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.001 local terms energy: -157.207328 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -48.751 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -562.616939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.616939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.793707 (E_RNA) where: Base-Base interactions energy: -404.486 where: short stacking energy: -162.031 Base-Backbone interact. energy: -0.001 local terms energy: -158.306839 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -25.708 tors. eta vs tors. theta energy: -47.038 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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -555.494004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.494004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.592877 (E_RNA) where: Base-Base interactions energy: -405.729 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.014 local terms energy: -150.198620 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -50.428 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -512.426961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.426961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.981253 (E_RNA) where: Base-Base interactions energy: -388.712 where: short stacking energy: -149.132 Base-Backbone interact. energy: 1.221 local terms energy: -125.489698 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -35.192 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: 6, replica: 9 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -481.150147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.150147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.511339 (E_RNA) where: Base-Base interactions energy: -351.732 where: short stacking energy: -129.238 Base-Backbone interact. energy: 0.640 local terms energy: -130.419756 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -34.024 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: 7, replica: 4 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -468.316110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.316110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.526845 (E_RNA) where: Base-Base interactions energy: -339.212 where: short stacking energy: -138.246 Base-Backbone interact. energy: 2.986 local terms energy: -136.644860 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 4.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -487.189937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.189937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.355217 (E_RNA) where: Base-Base interactions energy: -359.671 where: short stacking energy: -125.898 Base-Backbone interact. energy: -0.429 local terms energy: -128.255413 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -37.095 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: 125 Temperature: 1.300000 Total energy: -473.208787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.208787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.247404 (E_RNA) where: Base-Base interactions energy: -340.860 where: short stacking energy: -116.829 Base-Backbone interact. energy: 0.376 local terms energy: -133.763147 where: bonds (distance) C4'-P energy: -29.080 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -429.027598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.027598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.908270 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -122.709 Base-Backbone interact. energy: 0.657 local terms energy: -108.131049 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -580.691099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.691099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.989637 (E_RNA) where: Base-Base interactions energy: -413.995 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.044 local terms energy: -166.951508 where: bonds (distance) C4'-P energy: -28.898 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -570.510644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.510644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.709092 (E_RNA) where: Base-Base interactions energy: -410.641 where: short stacking energy: -162.603 Base-Backbone interact. energy: -0.001 local terms energy: -160.066423 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -48.330 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: 126 Temperature: 1.000000 Total energy: -561.361962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.361962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.461718 (E_RNA) where: Base-Base interactions energy: -401.729 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.058 local terms energy: -159.675172 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -47.736 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -537.192914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.192914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.395175 (E_RNA) where: Base-Base interactions energy: -390.490 where: short stacking energy: -148.094 Base-Backbone interact. energy: -0.553 local terms energy: -146.352087 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -43.866 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -510.232838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.232838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.728040 (E_RNA) where: Base-Base interactions energy: -380.915 where: short stacking energy: -146.804 Base-Backbone interact. energy: -0.148 local terms energy: -129.665408 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -35.959 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -470.304898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.304898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.004852 (E_RNA) where: Base-Base interactions energy: -340.552 where: short stacking energy: -135.823 Base-Backbone interact. energy: 0.179 local terms energy: -131.631856 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -476.861243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.861243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.234538 (E_RNA) where: Base-Base interactions energy: -357.487 where: short stacking energy: -135.357 Base-Backbone interact. energy: 0.455 local terms energy: -123.202482 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -454.720098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.720098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.373697 (E_RNA) where: Base-Base interactions energy: -339.191 where: short stacking energy: -129.651 Base-Backbone interact. energy: 1.109 local terms energy: -119.504737 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -462.767257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.767257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.377415 (E_RNA) where: Base-Base interactions energy: -349.300 where: short stacking energy: -121.059 Base-Backbone interact. energy: -0.030 local terms energy: -114.048047 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -15.208 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -27.784 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: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -431.487628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.487628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.963265 (E_RNA) where: Base-Base interactions energy: -313.797 where: short stacking energy: -120.362 Base-Backbone interact. energy: 1.272 local terms energy: -120.438246 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -576.553545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.553545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.711417 (E_RNA) where: Base-Base interactions energy: -414.013 where: short stacking energy: -165.412 Base-Backbone interact. energy: -0.001 local terms energy: -162.697178 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -37.166 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -48.379 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -579.049999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.049999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.658596 (E_RNA) where: Base-Base interactions energy: -414.566 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.003 local terms energy: -165.250376 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -568.193293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.193293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.505088 (E_RNA) where: Base-Base interactions energy: -408.567 where: short stacking energy: -160.930 Base-Backbone interact. energy: 0.149 local terms energy: -160.087340 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -28.342 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -47.928 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: 8 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -547.035264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.035264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.594899 (E_RNA) where: Base-Base interactions energy: -406.708 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.044 local terms energy: -140.843850 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -43.267 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: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -505.215880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.215880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.325501 (E_RNA) where: Base-Base interactions energy: -366.984 where: short stacking energy: -135.116 Base-Backbone interact. energy: -1.187 local terms energy: -139.287642 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -482.066719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.066719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.121622 (E_RNA) where: Base-Base interactions energy: -352.010 where: short stacking energy: -136.468 Base-Backbone interact. energy: 0.005 local terms energy: -131.116821 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -36.500 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: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -479.587262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.587262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.397343 (E_RNA) where: Base-Base interactions energy: -348.755 where: short stacking energy: -135.630 Base-Backbone interact. energy: 0.037 local terms energy: -132.678887 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -500.981272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.981272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.481168 (E_RNA) where: Base-Base interactions energy: -369.998 where: short stacking energy: -135.006 Base-Backbone interact. energy: 0.277 local terms energy: -131.760487 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.042 tors. eta vs tors. theta energy: -33.963 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: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -439.580551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.580551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.043631 (E_RNA) where: Base-Base interactions energy: -332.840 where: short stacking energy: -124.201 Base-Backbone interact. energy: 1.338 local terms energy: -110.541590 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -30.632 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -420.933230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.933230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.010917 (E_RNA) where: Base-Base interactions energy: -310.759 where: short stacking energy: -102.950 Base-Backbone interact. energy: -0.506 local terms energy: -113.746235 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -32.331 Dist. restrs. and SS energy: 4.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -579.934983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.934983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.210556 (E_RNA) where: Base-Base interactions energy: -415.139 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.004 local terms energy: -165.644348 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -578.130956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.305223 (E_RNA) where: Base-Base interactions energy: -418.335 where: short stacking energy: -159.916 Base-Backbone interact. energy: -0.004 local terms energy: -159.966722 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -564.142556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.142556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.486469 (E_RNA) where: Base-Base interactions energy: -401.086 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.001 local terms energy: -163.399206 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -34.505 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -544.503469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.503469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.849879 (E_RNA) where: Base-Base interactions energy: -401.485 where: short stacking energy: -162.144 Base-Backbone interact. energy: 1.309 local terms energy: -144.673771 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -505.543709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.543709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.441392 (E_RNA) where: Base-Base interactions energy: -368.525 where: short stacking energy: -140.160 Base-Backbone interact. energy: -0.226 local terms energy: -137.690967 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -485.188573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.188573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.818732 (E_RNA) where: Base-Base interactions energy: -346.659 where: short stacking energy: -135.914 Base-Backbone interact. energy: 1.486 local terms energy: -142.645958 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -35.172 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: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -492.871904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.871904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.189569 (E_RNA) where: Base-Base interactions energy: -360.236 where: short stacking energy: -128.932 Base-Backbone interact. energy: -0.614 local terms energy: -132.339724 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -29.724 flat angles P-C4'-P energy: -20.841 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -471.237018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.237018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.853736 (E_RNA) where: Base-Base interactions energy: -344.980 where: short stacking energy: -133.918 Base-Backbone interact. energy: -1.068 local terms energy: -128.805367 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -437.415771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.415771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.297899 (E_RNA) where: Base-Base interactions energy: -325.784 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.671 local terms energy: -112.842249 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -28.859 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -424.345022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.345022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.177325 (E_RNA) where: Base-Base interactions energy: -304.978 where: short stacking energy: -122.264 Base-Backbone interact. energy: -0.688 local terms energy: -122.511176 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -35.992 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: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -582.708461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.708461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.813858 (E_RNA) where: Base-Base interactions energy: -415.053 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.013 local terms energy: -167.748451 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -50.852 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -574.916835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.916835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.111115 (E_RNA) where: Base-Base interactions energy: -404.458 where: short stacking energy: -156.595 Base-Backbone interact. energy: -0.001 local terms energy: -170.652046 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -560.258177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.258177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.652693 (E_RNA) where: Base-Base interactions energy: -405.721 where: short stacking energy: -162.360 Base-Backbone interact. energy: -0.002 local terms energy: -154.930094 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -46.601 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -550.388505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.388505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803936 (E_RNA) where: Base-Base interactions energy: -405.716 where: short stacking energy: -163.072 Base-Backbone interact. energy: -0.036 local terms energy: -145.052585 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -506.150095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.150095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.072756 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -141.096 Base-Backbone interact. energy: 0.522 local terms energy: -130.808205 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -501.302382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.302382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.369568 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -133.783 Base-Backbone interact. energy: 0.521 local terms energy: -135.414524 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -37.481 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: 7, replica: 9 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -457.923260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.923260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.249839 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -123.146 Base-Backbone interact. energy: -0.306 local terms energy: -125.347507 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -21.159 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -35.417 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: 3 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -456.452179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.452179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.813883 (E_RNA) where: Base-Base interactions energy: -328.811 where: short stacking energy: -116.968 Base-Backbone interact. energy: 1.467 local terms energy: -129.569044 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -30.284 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -463.857579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.857579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.013765 (E_RNA) where: Base-Base interactions energy: -344.021 where: short stacking energy: -131.563 Base-Backbone interact. energy: -0.767 local terms energy: -122.225359 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 3.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -425.780081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.780081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.736010 (E_RNA) where: Base-Base interactions energy: -309.358 where: short stacking energy: -115.651 Base-Backbone interact. energy: 0.504 local terms energy: -119.882767 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -30.526 Dist. restrs. and SS energy: 2.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -581.517232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.517232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.198524 (E_RNA) where: Base-Base interactions energy: -415.146 where: short stacking energy: -168.633 Base-Backbone interact. energy: -0.575 local terms energy: -166.478316 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -31.996 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -51.349 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -569.454737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.454737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.644156 (E_RNA) where: Base-Base interactions energy: -412.657 where: short stacking energy: -166.338 Base-Backbone interact. energy: -0.127 local terms energy: -158.866527 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.007 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -571.804774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.804774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066815 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.001 local terms energy: -164.367834 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -34.853 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -50.359 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: 6 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -548.296440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.296440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.075165 (E_RNA) where: Base-Base interactions energy: -397.038 where: short stacking energy: -163.467 Base-Backbone interact. energy: -0.003 local terms energy: -153.049281 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -498.422328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.422328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.999099 (E_RNA) where: Base-Base interactions energy: -370.884 where: short stacking energy: -139.412 Base-Backbone interact. energy: 0.354 local terms energy: -128.469183 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -33.062 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: 130 Temperature: 1.150000 Total energy: -496.965814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.965814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.193061 (E_RNA) where: Base-Base interactions energy: -367.528 where: short stacking energy: -135.481 Base-Backbone interact. energy: -2.343 local terms energy: -128.398247 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -473.286711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.286711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.689631 (E_RNA) where: Base-Base interactions energy: -340.751 where: short stacking energy: -122.397 Base-Backbone interact. energy: 1.929 local terms energy: -137.867045 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -34.297 Dist. restrs. and SS energy: 3.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -452.365533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.365533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.417715 (E_RNA) where: Base-Base interactions energy: -326.903 where: short stacking energy: -123.718 Base-Backbone interact. energy: -0.135 local terms energy: -127.379034 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -446.011032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.011032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.234492 (E_RNA) where: Base-Base interactions energy: -332.334 where: short stacking energy: -131.049 Base-Backbone interact. energy: -0.676 local terms energy: -118.224166 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -464.872589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.872589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.150892 (E_RNA) where: Base-Base interactions energy: -347.205 where: short stacking energy: -131.875 Base-Backbone interact. energy: -1.878 local terms energy: -117.067640 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -31.614 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -579.547341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.547341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.740834 (E_RNA) where: Base-Base interactions energy: -407.387 where: short stacking energy: -158.907 Base-Backbone interact. energy: -0.002 local terms energy: -172.351766 where: bonds (distance) C4'-P energy: -34.495 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -564.755774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.755774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823122 (E_RNA) where: Base-Base interactions energy: -410.350 where: short stacking energy: -160.814 Base-Backbone interact. energy: -0.005 local terms energy: -154.801804 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -558.264127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.264127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.462315 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -162.539 Base-Backbone interact. energy: -0.567 local terms energy: -154.311508 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -49.605 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -554.314420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.314420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.048691 (E_RNA) where: Base-Base interactions energy: -401.801 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.007 local terms energy: -153.240692 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -47.442 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: 5, replica: 1 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -500.158165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.158165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.266455 (E_RNA) where: Base-Base interactions energy: -371.149 where: short stacking energy: -135.874 Base-Backbone interact. energy: -1.647 local terms energy: -128.469965 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -31.955 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -472.008612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.008612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.895197 (E_RNA) where: Base-Base interactions energy: -343.547 where: short stacking energy: -121.386 Base-Backbone interact. energy: 0.086 local terms energy: -131.433766 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -24.832 tors. eta vs tors. theta energy: -31.794 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -496.776247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.776247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.412646 (E_RNA) where: Base-Base interactions energy: -365.690 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.953 local terms energy: -133.882922 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 1.636 (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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -453.854544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.854544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.215238 (E_RNA) where: Base-Base interactions energy: -331.614 where: short stacking energy: -122.288 Base-Backbone interact. energy: 3.244 local terms energy: -126.993433 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -33.798 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -443.933518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.933518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.979289 (E_RNA) where: Base-Base interactions energy: -327.904 where: short stacking energy: -130.785 Base-Backbone interact. energy: 0.124 local terms energy: -118.199965 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -33.827 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -467.339786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.339786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.360330 (E_RNA) where: Base-Base interactions energy: -341.904 where: short stacking energy: -129.778 Base-Backbone interact. energy: 0.396 local terms energy: -126.852387 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -579.910371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.910371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.956733 (E_RNA) where: Base-Base interactions energy: -416.074 where: short stacking energy: -160.799 Base-Backbone interact. energy: -0.701 local terms energy: -163.181698 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -48.932 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -564.363419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.363419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.684273 (E_RNA) where: Base-Base interactions energy: -411.259 where: short stacking energy: -158.614 Base-Backbone interact. energy: -0.022 local terms energy: -153.913092 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -565.679059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.857475 (E_RNA) where: Base-Base interactions energy: -409.168 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.016 local terms energy: -156.673768 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -48.209 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: 4, replica: 8 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -565.543832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.543832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.038478 (E_RNA) where: Base-Base interactions energy: -403.698 where: short stacking energy: -156.585 Base-Backbone interact. energy: -0.010 local terms energy: -162.330477 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -51.163 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -510.365440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.365440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.948436 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -143.022 Base-Backbone interact. energy: 4.473 local terms energy: -134.651041 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -492.567619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.567619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.768903 (E_RNA) where: Base-Base interactions energy: -352.277 where: short stacking energy: -130.169 Base-Backbone interact. energy: -0.260 local terms energy: -142.231728 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.473 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -489.887424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.887424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.573107 (E_RNA) where: Base-Base interactions energy: -345.166 where: short stacking energy: -127.211 Base-Backbone interact. energy: -1.365 local terms energy: -144.403328 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -31.106 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -463.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.517885 (E_RNA) where: Base-Base interactions energy: -347.693 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.687 local terms energy: -117.138242 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -30.274 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -475.135405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.135405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.034875 (E_RNA) where: Base-Base interactions energy: -355.664 where: short stacking energy: -134.111 Base-Backbone interact. energy: 0.179 local terms energy: -120.549587 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -36.443 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: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -432.393986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.393986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.798267 (E_RNA) where: Base-Base interactions energy: -315.518 where: short stacking energy: -121.576 Base-Backbone interact. energy: 0.310 local terms energy: -120.590967 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -37.124 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: 2 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -578.297570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.297570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.428717 (E_RNA) where: Base-Base interactions energy: -412.125 where: short stacking energy: -170.336 Base-Backbone interact. energy: -0.046 local terms energy: -166.271351 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -573.251203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.836124 (E_RNA) where: Base-Base interactions energy: -412.254 where: short stacking energy: -165.824 Base-Backbone interact. energy: -0.051 local terms energy: -161.531058 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -50.626 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: 3, replica: 10 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -568.219081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.219081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452361 (E_RNA) where: Base-Base interactions energy: -406.404 where: short stacking energy: -163.394 Base-Backbone interact. energy: -0.077 local terms energy: -161.972144 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -29.910 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -46.256 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -560.793803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.793803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.223984 (E_RNA) where: Base-Base interactions energy: -403.560 where: short stacking energy: -157.739 Base-Backbone interact. energy: -0.022 local terms energy: -157.641212 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -48.938 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: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -513.755679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.755679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.547614 (E_RNA) where: Base-Base interactions energy: -368.755 where: short stacking energy: -135.575 Base-Backbone interact. energy: 0.190 local terms energy: -145.981896 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -499.042335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.042335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.502083 (E_RNA) where: Base-Base interactions energy: -374.635 where: short stacking energy: -135.340 Base-Backbone interact. energy: -0.328 local terms energy: -126.621641 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.083 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -465.828065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.828065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.301809 (E_RNA) where: Base-Base interactions energy: -332.772 where: short stacking energy: -124.685 Base-Backbone interact. energy: -0.850 local terms energy: -134.679822 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 2.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -498.218301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.218301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.420577 (E_RNA) where: Base-Base interactions energy: -370.105 where: short stacking energy: -136.241 Base-Backbone interact. energy: -2.040 local terms energy: -128.523108 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 2.202 (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: 4 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -436.605090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.605090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.494138 (E_RNA) where: Base-Base interactions energy: -321.141 where: short stacking energy: -117.319 Base-Backbone interact. energy: -0.327 local terms energy: -120.026180 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 4.889 (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: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -420.856432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.856432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.778634 (E_RNA) where: Base-Base interactions energy: -307.616 where: short stacking energy: -117.648 Base-Backbone interact. energy: 0.577 local terms energy: -116.739277 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -31.760 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: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -579.356592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.356592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406486 (E_RNA) where: Base-Base interactions energy: -414.387 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.001 local terms energy: -166.663090 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -564.804839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.804839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.212237 (E_RNA) where: Base-Base interactions energy: -408.916 where: short stacking energy: -165.843 Base-Backbone interact. energy: -0.021 local terms energy: -156.532346 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -49.610 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -579.925419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.925419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.137182 (E_RNA) where: Base-Base interactions energy: -421.490 where: short stacking energy: -168.663 Base-Backbone interact. energy: -0.001 local terms energy: -159.350292 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -555.462958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.462958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.055991 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -159.937 Base-Backbone interact. energy: -0.001 local terms energy: -152.166755 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -28.974 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -46.848 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -509.461314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.461314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.580660 (E_RNA) where: Base-Base interactions energy: -377.161 where: short stacking energy: -135.972 Base-Backbone interact. energy: 1.995 local terms energy: -134.415088 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -499.972677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.972677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.119064 (E_RNA) where: Base-Base interactions energy: -367.214 where: short stacking energy: -140.194 Base-Backbone interact. energy: 4.524 local terms energy: -140.428546 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 3.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -493.407488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.407488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.102990 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -140.552 Base-Backbone interact. energy: -1.394 local terms energy: -122.944339 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -35.807 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: 3 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -467.559287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.559287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.642065 (E_RNA) where: Base-Base interactions energy: -331.131 where: short stacking energy: -124.610 Base-Backbone interact. energy: -1.649 local terms energy: -135.862294 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -36.484 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: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -448.138200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.138200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.447652 (E_RNA) where: Base-Base interactions energy: -336.232 where: short stacking energy: -123.293 Base-Backbone interact. energy: 0.278 local terms energy: -115.494184 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -30.898 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -416.361570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.361570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.477858 (E_RNA) where: Base-Base interactions energy: -308.839 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.267 local terms energy: -108.372379 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -16.074 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -31.207 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -576.245424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.245424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.482569 (E_RNA) where: Base-Base interactions energy: -415.718 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.238 local terms energy: -164.696220 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -49.409 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -573.276455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.276455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.535450 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -158.019 Base-Backbone interact. energy: -0.005 local terms energy: -160.314191 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -565.898014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.898014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.143944 (E_RNA) where: Base-Base interactions energy: -414.083 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.166 local terms energy: -152.105301 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -555.211450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.211450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.402026 (E_RNA) where: Base-Base interactions energy: -399.771 where: short stacking energy: -157.461 Base-Backbone interact. energy: -0.123 local terms energy: -155.507514 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -512.618514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.618514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.005754 (E_RNA) where: Base-Base interactions energy: -376.548 where: short stacking energy: -141.947 Base-Backbone interact. energy: 0.106 local terms energy: -136.891483 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -34.931 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -499.549250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.549250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.141487 (E_RNA) where: Base-Base interactions energy: -354.385 where: short stacking energy: -128.523 Base-Backbone interact. energy: 1.975 local terms energy: -147.732161 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -477.699887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.699887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.030677 (E_RNA) where: Base-Base interactions energy: -364.147 where: short stacking energy: -128.283 Base-Backbone interact. energy: 1.233 local terms energy: -115.116772 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -29.130 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -452.194144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.194144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.347355 (E_RNA) where: Base-Base interactions energy: -319.296 where: short stacking energy: -125.814 Base-Backbone interact. energy: -1.175 local terms energy: -136.876226 where: bonds (distance) C4'-P energy: -27.972 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -36.480 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -447.774096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.774096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.794127 (E_RNA) where: Base-Base interactions energy: -327.715 where: short stacking energy: -125.906 Base-Backbone interact. energy: 3.520 local terms energy: -126.599274 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -29.394 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -456.359633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.359633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.899531 (E_RNA) where: Base-Base interactions energy: -337.885 where: short stacking energy: -129.610 Base-Backbone interact. energy: -0.417 local terms energy: -119.597426 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -27.343 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -32.642 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: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -580.883300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.883300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.903855 (E_RNA) where: Base-Base interactions energy: -424.536 where: short stacking energy: -176.238 Base-Backbone interact. energy: -0.303 local terms energy: -157.209883 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -50.269 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -570.922167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.922167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.991915 (E_RNA) where: Base-Base interactions energy: -405.146 where: short stacking energy: -160.557 Base-Backbone interact. energy: -0.001 local terms energy: -165.845361 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -568.184796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.637724 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -158.443 Base-Backbone interact. energy: -0.005 local terms energy: -168.059822 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -28.581 tors. eta vs tors. theta energy: -48.449 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -557.668066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.668066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.959915 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.535 local terms energy: -158.674409 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -503.616476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.616476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.170854 (E_RNA) where: Base-Base interactions energy: -370.381 where: short stacking energy: -138.092 Base-Backbone interact. energy: 6.696 local terms energy: -141.819732 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -38.851 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -499.036753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.036753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.956380 (E_RNA) where: Base-Base interactions energy: -366.439 where: short stacking energy: -136.433 Base-Backbone interact. energy: -0.713 local terms energy: -133.804331 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -483.671820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.671820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.633362 (E_RNA) where: Base-Base interactions energy: -349.469 where: short stacking energy: -124.591 Base-Backbone interact. energy: -1.295 local terms energy: -133.869376 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -456.845414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.845414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.844672 (E_RNA) where: Base-Base interactions energy: -338.588 where: short stacking energy: -129.598 Base-Backbone interact. energy: 0.489 local terms energy: -124.745134 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -34.238 Dist. restrs. and SS energy: 5.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -455.456291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.456291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.251912 (E_RNA) where: Base-Base interactions energy: -330.876 where: short stacking energy: -122.571 Base-Backbone interact. energy: 0.218 local terms energy: -126.593876 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -35.632 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: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -456.247687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.247687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.226425 (E_RNA) where: Base-Base interactions energy: -327.531 where: short stacking energy: -122.130 Base-Backbone interact. energy: 1.156 local terms energy: -131.852198 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -588.223278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.223278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289314 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -168.265 Base-Backbone interact. energy: -0.004 local terms energy: -168.033702 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -52.125 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -575.048052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.048052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.163204 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -161.044 Base-Backbone interact. energy: -0.302 local terms energy: -164.031004 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -51.560 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -570.201912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.201912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.333733 (E_RNA) where: Base-Base interactions energy: -416.928 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.083 local terms energy: -153.322454 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -47.486 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -561.768165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.768165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.208768 (E_RNA) where: Base-Base interactions energy: -411.490 where: short stacking energy: -161.988 Base-Backbone interact. energy: -0.022 local terms energy: -150.696302 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -513.898448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.898448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.380905 (E_RNA) where: Base-Base interactions energy: -378.553 where: short stacking energy: -146.033 Base-Backbone interact. energy: -0.893 local terms energy: -136.934286 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -36.740 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -501.103382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.103382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.613518 (E_RNA) where: Base-Base interactions energy: -375.492 where: short stacking energy: -138.944 Base-Backbone interact. energy: -2.122 local terms energy: -124.999778 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -497.894126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.894126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.235659 (E_RNA) where: Base-Base interactions energy: -366.247 where: short stacking energy: -129.314 Base-Backbone interact. energy: -1.294 local terms energy: -130.694164 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -34.443 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: 137 Temperature: 1.250000 Total energy: -448.477495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.477495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.637586 (E_RNA) where: Base-Base interactions energy: -317.822 where: short stacking energy: -119.053 Base-Backbone interact. energy: 1.403 local terms energy: -136.218387 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 4.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -419.214451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.214451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.023758 (E_RNA) where: Base-Base interactions energy: -317.719 where: short stacking energy: -125.009 Base-Backbone interact. energy: 1.008 local terms energy: -108.313734 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -25.250 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -441.331884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.331884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.101944 (E_RNA) where: Base-Base interactions energy: -323.745 where: short stacking energy: -123.564 Base-Backbone interact. energy: 0.025 local terms energy: -123.381791 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 5.770 (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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -584.003328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.003328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.133515 (E_RNA) where: Base-Base interactions energy: -419.437 where: short stacking energy: -165.977 Base-Backbone interact. energy: 0.122 local terms energy: -164.818175 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -48.864 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: 138 Temperature: 0.950000 Total energy: -567.423526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.423526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.553012 (E_RNA) where: Base-Base interactions energy: -400.327 where: short stacking energy: -160.444 Base-Backbone interact. energy: -0.245 local terms energy: -166.981088 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -48.929 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: 138 Temperature: 1.000000 Total energy: -560.042289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.229497 (E_RNA) where: Base-Base interactions energy: -399.716 where: short stacking energy: -157.420 Base-Backbone interact. energy: -0.001 local terms energy: -160.512337 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -29.779 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -550.187635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.187635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.289071 (E_RNA) where: Base-Base interactions energy: -399.220 where: short stacking energy: -153.570 Base-Backbone interact. energy: -0.370 local terms energy: -150.699394 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -517.408252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.408252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.700285 (E_RNA) where: Base-Base interactions energy: -377.416 where: short stacking energy: -138.928 Base-Backbone interact. energy: 0.086 local terms energy: -140.674543 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -34.705 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -492.315514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.315514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.776357 (E_RNA) where: Base-Base interactions energy: -355.982 where: short stacking energy: -129.950 Base-Backbone interact. energy: -1.569 local terms energy: -135.224708 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -483.262306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.380334 (E_RNA) where: Base-Base interactions energy: -356.903 where: short stacking energy: -131.652 Base-Backbone interact. energy: 0.123 local terms energy: -127.601014 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -33.814 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: 138 Temperature: 1.250000 Total energy: -471.596977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.596977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.562317 (E_RNA) where: Base-Base interactions energy: -345.604 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.949 local terms energy: -127.009544 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 1.965 (S_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: 138 Temperature: 1.300000 Total energy: -436.439534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.439534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.075076 (E_RNA) where: Base-Base interactions energy: -318.884 where: short stacking energy: -119.500 Base-Backbone interact. energy: 0.234 local terms energy: -119.425408 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -17.666 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -412.572786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.572786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.497403 (E_RNA) where: Base-Base interactions energy: -299.558 where: short stacking energy: -110.577 Base-Backbone interact. energy: 0.538 local terms energy: -116.477312 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -30.239 Dist. restrs. and SS energy: 2.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -583.778506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.778506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969326 (E_RNA) where: Base-Base interactions energy: -426.256 where: short stacking energy: -173.815 Base-Backbone interact. energy: -0.050 local terms energy: -158.019106 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -29.140 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -562.916957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.916957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.084701 (E_RNA) where: Base-Base interactions energy: -405.030 where: short stacking energy: -154.433 Base-Backbone interact. energy: -0.003 local terms energy: -158.051992 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -32.832 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -45.778 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -569.478833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.478833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.915995 (E_RNA) where: Base-Base interactions energy: -416.774 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.002 local terms energy: -153.140365 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -48.391 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: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -546.693393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.693393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.788313 (E_RNA) where: Base-Base interactions energy: -396.572 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.010 local terms energy: -150.206219 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -46.214 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -515.445794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.445794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.794708 (E_RNA) where: Base-Base interactions energy: -381.057 where: short stacking energy: -132.220 Base-Backbone interact. energy: -0.324 local terms energy: -134.414024 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -25.587 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -36.522 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -507.745740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.745740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.263050 (E_RNA) where: Base-Base interactions energy: -383.938 where: short stacking energy: -145.505 Base-Backbone interact. energy: 0.856 local terms energy: -125.180833 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -487.342734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.342734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.438623 (E_RNA) where: Base-Base interactions energy: -357.404 where: short stacking energy: -135.953 Base-Backbone interact. energy: -0.244 local terms energy: -132.875830 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 3.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -448.659811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.659811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.336145 (E_RNA) where: Base-Base interactions energy: -329.680 where: short stacking energy: -121.335 Base-Backbone interact. energy: 3.079 local terms energy: -127.942442 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.208 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -449.419696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.419696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.486666 (E_RNA) where: Base-Base interactions energy: -323.075 where: short stacking energy: -121.594 Base-Backbone interact. energy: 0.033 local terms energy: -131.445349 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -28.125 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 5.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -430.818085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.818085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.214111 (E_RNA) where: Base-Base interactions energy: -328.563 where: short stacking energy: -121.023 Base-Backbone interact. energy: -0.691 local terms energy: -104.960087 where: bonds (distance) C4'-P energy: -14.750 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -29.057 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -586.495866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.495866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.711893 (E_RNA) where: Base-Base interactions energy: -417.671 where: short stacking energy: -167.782 Base-Backbone interact. energy: -0.001 local terms energy: -169.040283 where: bonds (distance) C4'-P energy: -30.562 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -565.140871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.140871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.199857 (E_RNA) where: Base-Base interactions energy: -413.443 where: short stacking energy: -163.108 Base-Backbone interact. energy: -0.001 local terms energy: -151.755707 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -569.829808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.829808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.062805 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -172.846 Base-Backbone interact. energy: -0.028 local terms energy: -155.367466 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -549.059656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.059656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.246032 (E_RNA) where: Base-Base interactions energy: -396.462 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.003 local terms energy: -152.781737 where: bonds (distance) C4'-P energy: -33.265 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -514.061077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.061077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.368990 (E_RNA) where: Base-Base interactions energy: -380.387 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.693 local terms energy: -133.289611 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -485.984913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.984913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.046385 (E_RNA) where: Base-Base interactions energy: -352.683 where: short stacking energy: -129.078 Base-Backbone interact. energy: -1.509 local terms energy: -133.855111 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -486.585552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.585552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.397174 (E_RNA) where: Base-Base interactions energy: -354.277 where: short stacking energy: -136.742 Base-Backbone interact. energy: -0.950 local terms energy: -132.171043 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -29.332 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -474.735654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.735654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575573 (E_RNA) where: Base-Base interactions energy: -338.478 where: short stacking energy: -128.703 Base-Backbone interact. energy: -1.853 local terms energy: -137.115613 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.871 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -452.392104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.392104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.899009 (E_RNA) where: Base-Base interactions energy: -335.153 where: short stacking energy: -121.552 Base-Backbone interact. energy: -0.053 local terms energy: -119.693387 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -25.866 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.288 Dist. restrs. and SS energy: 2.507 (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: 3 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -441.213065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.213065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.526714 (E_RNA) where: Base-Base interactions energy: -321.886 where: short stacking energy: -119.354 Base-Backbone interact. energy: -0.365 local terms energy: -123.276480 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -25.346 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -579.484523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.484523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552376 (E_RNA) where: Base-Base interactions energy: -411.074 where: short stacking energy: -165.773 Base-Backbone interact. energy: -0.297 local terms energy: -168.181871 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -50.037 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: 141 Temperature: 0.950000 Total energy: -581.981205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.981205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.084612 (E_RNA) where: Base-Base interactions energy: -413.340 where: short stacking energy: -165.332 Base-Backbone interact. energy: -0.000 local terms energy: -168.744419 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -563.111945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.111945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.300662 (E_RNA) where: Base-Base interactions energy: -410.158 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.003 local terms energy: -153.139650 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -47.531 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -522.297276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.297276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.511738 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -137.816 Base-Backbone interact. energy: -1.070 local terms energy: -145.615961 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -35.290 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -547.865063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.865063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.094788 (E_RNA) where: Base-Base interactions energy: -397.835 where: short stacking energy: -152.329 Base-Backbone interact. energy: -0.457 local terms energy: -149.803317 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.609 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -45.605 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -495.762685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.762685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.453410 (E_RNA) where: Base-Base interactions energy: -359.146 where: short stacking energy: -129.758 Base-Backbone interact. energy: 0.154 local terms energy: -137.462059 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -32.633 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -35.064 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -486.216267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.216267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.710183 (E_RNA) where: Base-Base interactions energy: -358.839 where: short stacking energy: -131.000 Base-Backbone interact. energy: -1.429 local terms energy: -126.442721 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -28.204 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -32.073 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: 8, replica: 7 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -493.037346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.037346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.245406 (E_RNA) where: Base-Base interactions energy: -374.835 where: short stacking energy: -144.252 Base-Backbone interact. energy: -1.816 local terms energy: -118.171949 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -451.525224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.525224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.829763 (E_RNA) where: Base-Base interactions energy: -335.775 where: short stacking energy: -127.380 Base-Backbone interact. energy: 2.562 local terms energy: -119.616068 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -34.122 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -433.538145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.538145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.429006 (E_RNA) where: Base-Base interactions energy: -319.543 where: short stacking energy: -122.851 Base-Backbone interact. energy: -0.478 local terms energy: -118.407260 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: -28.421 Dist. restrs. and SS energy: 4.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -581.255905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.255905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.446085 (E_RNA) where: Base-Base interactions energy: -419.261 where: short stacking energy: -157.720 Base-Backbone interact. energy: 0.004 local terms energy: -162.189599 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -50.318 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: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -577.599568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.599568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.742550 (E_RNA) where: Base-Base interactions energy: -416.315 where: short stacking energy: -163.722 Base-Backbone interact. energy: -0.007 local terms energy: -161.420552 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -48.213 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -569.100149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.100149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.566041 (E_RNA) where: Base-Base interactions energy: -404.579 where: short stacking energy: -160.072 Base-Backbone interact. energy: -0.283 local terms energy: -164.704330 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -28.584 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -49.927 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: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -526.959099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.959099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.293374 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -138.075 Base-Backbone interact. energy: 2.045 local terms energy: -141.536333 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -546.141036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.141036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.496534 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -159.499 Base-Backbone interact. energy: -0.001 local terms energy: -143.982109 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -46.469 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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -469.884253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.884253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.330339 (E_RNA) where: Base-Base interactions energy: -353.661 where: short stacking energy: -129.073 Base-Backbone interact. energy: 0.151 local terms energy: -118.820594 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 2.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -493.954233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.954233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.004092 (E_RNA) where: Base-Base interactions energy: -357.601 where: short stacking energy: -132.586 Base-Backbone interact. energy: -0.757 local terms energy: -138.916650 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -40.308 Dist. restrs. and SS energy: 3.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.271 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -470.596564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.459931 (E_RNA) where: Base-Base interactions energy: -351.074 where: short stacking energy: -125.453 Base-Backbone interact. energy: -0.810 local terms energy: -120.028519 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -30.667 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -428.453925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.453925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.353870 (E_RNA) where: Base-Base interactions energy: -316.387 where: short stacking energy: -113.712 Base-Backbone interact. energy: 0.325 local terms energy: -113.471071 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -452.566398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.566398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.064828 (E_RNA) where: Base-Base interactions energy: -331.612 where: short stacking energy: -122.969 Base-Backbone interact. energy: -0.255 local terms energy: -122.197504 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -32.144 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -580.154602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.154602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.401720 (E_RNA) where: Base-Base interactions energy: -421.636 where: short stacking energy: -169.526 Base-Backbone interact. energy: -0.178 local terms energy: -160.025171 where: bonds (distance) C4'-P energy: -30.019 bonds (distance) P-C4' energy: -28.743 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -570.907888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.907888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.061541 (E_RNA) where: Base-Base interactions energy: -412.629 where: short stacking energy: -159.774 Base-Backbone interact. energy: -0.002 local terms energy: -158.430712 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -49.334 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: 143 Temperature: 1.000000 Total energy: -573.782190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.782190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.817640 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -155.517 Base-Backbone interact. energy: -0.001 local terms energy: -172.937129 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -51.033 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: 4, replica: 2 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -551.761017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.761017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.054158 (E_RNA) where: Base-Base interactions energy: -401.345 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.067 local terms energy: -150.642378 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -47.810 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -512.621251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.621251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.047135 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -148.242 Base-Backbone interact. energy: -1.331 local terms energy: -146.751337 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -40.354 Dist. restrs. and SS energy: 3.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -504.827059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.827059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.202083 (E_RNA) where: Base-Base interactions energy: -375.732 where: short stacking energy: -135.925 Base-Backbone interact. energy: 2.239 local terms energy: -131.709339 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -35.636 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -474.940061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.940061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.212147 (E_RNA) where: Base-Base interactions energy: -347.296 where: short stacking energy: -130.017 Base-Backbone interact. energy: 0.855 local terms energy: -130.771240 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -33.814 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: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -454.243342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.243342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.081226 (E_RNA) where: Base-Base interactions energy: -330.957 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.812 local terms energy: -124.312066 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -433.063813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.063813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.543821 (E_RNA) where: Base-Base interactions energy: -311.890 where: short stacking energy: -112.710 Base-Backbone interact. energy: 2.980 local terms energy: -130.476124 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -30.927 Dist. restrs. and SS energy: 5.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -437.165431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.165431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.635636 (E_RNA) where: Base-Base interactions energy: -330.670 where: short stacking energy: -119.240 Base-Backbone interact. energy: 3.462 local terms energy: -110.427049 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -572.958846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.958846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.238089 (E_RNA) where: Base-Base interactions energy: -414.523 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.627 local terms energy: -158.088966 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -46.221 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: 144 Temperature: 0.950000 Total energy: -574.314245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.314245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.543239 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -160.271 Base-Backbone interact. energy: -0.002 local terms energy: -162.339255 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -48.771 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: 144 Temperature: 1.000000 Total energy: -562.742593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.742593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.023778 (E_RNA) where: Base-Base interactions energy: -400.412 where: short stacking energy: -157.859 Base-Backbone interact. energy: -0.002 local terms energy: -162.609857 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -35.376 flat angles P-C4'-P energy: -25.390 tors. eta vs tors. theta energy: -47.850 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -540.453839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.453839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.735858 (E_RNA) where: Base-Base interactions energy: -393.474 where: short stacking energy: -153.824 Base-Backbone interact. energy: -0.082 local terms energy: -147.502816 where: bonds (distance) C4'-P energy: -30.003 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -46.068 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -528.753113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.753113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.371958 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -146.667 Base-Backbone interact. energy: 1.874 local terms energy: -144.319517 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -31.338 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -43.298 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: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -519.753801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.753801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.822856 (E_RNA) where: Base-Base interactions energy: -375.783 where: short stacking energy: -145.706 Base-Backbone interact. energy: -0.344 local terms energy: -145.696026 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -496.587439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.587439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.276966 (E_RNA) where: Base-Base interactions energy: -361.996 where: short stacking energy: -137.473 Base-Backbone interact. energy: 0.622 local terms energy: -136.903648 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -451.456310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.456310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.932876 (E_RNA) where: Base-Base interactions energy: -328.774 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.437 local terms energy: -123.722207 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -460.637963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.637963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.815831 (E_RNA) where: Base-Base interactions energy: -330.355 where: short stacking energy: -134.569 Base-Backbone interact. energy: 0.194 local terms energy: -135.654808 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -29.676 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 5.178 (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: 5 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -446.196178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.196178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.910369 (E_RNA) where: Base-Base interactions energy: -339.027 where: short stacking energy: -117.952 Base-Backbone interact. energy: -1.190 local terms energy: -106.693399 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -32.374 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -582.159399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.159399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.494118 (E_RNA) where: Base-Base interactions energy: -422.598 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.007 local terms energy: -159.889231 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -569.955702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.955702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.053282 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -162.799 Base-Backbone interact. energy: -0.453 local terms energy: -160.805170 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -47.639 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -568.192872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.192872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.647276 (E_RNA) where: Base-Base interactions energy: -406.529 where: short stacking energy: -162.109 Base-Backbone interact. energy: -0.122 local terms energy: -162.873768 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.269 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -556.313997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.313997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543591 (E_RNA) where: Base-Base interactions energy: -400.482 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.292 local terms energy: -155.769662 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -47.808 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -512.337321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.337321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.650617 (E_RNA) where: Base-Base interactions energy: -377.996 where: short stacking energy: -144.955 Base-Backbone interact. energy: 0.445 local terms energy: -136.125478 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -505.111113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.111113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.662551 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -139.924 Base-Backbone interact. energy: -0.614 local terms energy: -127.508035 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -522.913998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.913998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.000952 (E_RNA) where: Base-Base interactions energy: -383.213 where: short stacking energy: -139.347 Base-Backbone interact. energy: 3.787 local terms energy: -144.574996 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -41.627 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -446.729838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.729838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.691958 (E_RNA) where: Base-Base interactions energy: -319.256 where: short stacking energy: -121.167 Base-Backbone interact. energy: 3.031 local terms energy: -131.466184 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -447.182527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.182527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.399382 (E_RNA) where: Base-Base interactions energy: -324.250 where: short stacking energy: -124.623 Base-Backbone interact. energy: 3.118 local terms energy: -128.267081 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -471.955361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.955361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.465814 (E_RNA) where: Base-Base interactions energy: -337.985 where: short stacking energy: -126.498 Base-Backbone interact. energy: -0.932 local terms energy: -135.367594 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -33.057 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -586.108356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.108356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.424870 (E_RNA) where: Base-Base interactions energy: -411.380 where: short stacking energy: -162.581 Base-Backbone interact. energy: 0.168 local terms energy: -175.213089 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -52.055 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: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -578.444811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.444811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.605767 (E_RNA) where: Base-Base interactions energy: -414.832 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.001 local terms energy: -163.773327 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -552.427927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.427927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.588909 (E_RNA) where: Base-Base interactions energy: -397.930 where: short stacking energy: -146.416 Base-Backbone interact. energy: -0.010 local terms energy: -154.648976 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -568.688985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.688985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.880783 (E_RNA) where: Base-Base interactions energy: -409.243 where: short stacking energy: -161.786 Base-Backbone interact. energy: -0.000 local terms energy: -159.689087 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -522.080244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.080244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.516473 (E_RNA) where: Base-Base interactions energy: -382.326 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.953 local terms energy: -139.237639 where: bonds (distance) C4'-P energy: -26.813 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -501.523483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.523483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.353538 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -134.291 Base-Backbone interact. energy: -1.325 local terms energy: -139.770473 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 6.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -504.053278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.053278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.765925 (E_RNA) where: Base-Base interactions energy: -373.729 where: short stacking energy: -139.660 Base-Backbone interact. energy: -0.997 local terms energy: -130.039914 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -464.920911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.920911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.499280 (E_RNA) where: Base-Base interactions energy: -340.518 where: short stacking energy: -128.446 Base-Backbone interact. energy: 3.376 local terms energy: -129.357254 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -465.401273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.401273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.340730 (E_RNA) where: Base-Base interactions energy: -341.880 where: short stacking energy: -123.296 Base-Backbone interact. energy: -0.553 local terms energy: -124.473087 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -31.915 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -439.704651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.704651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.000230 (E_RNA) where: Base-Base interactions energy: -317.459 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.262 local terms energy: -123.278575 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -32.532 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: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -584.110596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.110596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263942 (E_RNA) where: Base-Base interactions energy: -412.828 where: short stacking energy: -160.336 Base-Backbone interact. energy: -0.614 local terms energy: -170.822034 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -50.013 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: 147 Temperature: 0.950000 Total energy: -569.470250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.470250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.589031 (E_RNA) where: Base-Base interactions energy: -404.232 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.001 local terms energy: -166.212908 where: bonds (distance) C4'-P energy: -31.422 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -48.275 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -568.585632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.585632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794601 (E_RNA) where: Base-Base interactions energy: -408.948 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.196 local terms energy: -159.649852 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -525.338434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.338434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.758706 (E_RNA) where: Base-Base interactions energy: -385.620 where: short stacking energy: -140.938 Base-Backbone interact. energy: -2.167 local terms energy: -137.971592 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -35.991 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: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -560.556519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.556519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699442 (E_RNA) where: Base-Base interactions energy: -406.279 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.001 local terms energy: -154.419769 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -29.987 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -27.359 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -517.177060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.177060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.526358 (E_RNA) where: Base-Base interactions energy: -381.239 where: short stacking energy: -142.993 Base-Backbone interact. energy: -1.097 local terms energy: -135.190104 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -36.056 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: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -500.617746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.617746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.657951 (E_RNA) where: Base-Base interactions energy: -359.143 where: short stacking energy: -131.978 Base-Backbone interact. energy: 0.571 local terms energy: -144.086253 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -460.716241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.716241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.908392 (E_RNA) where: Base-Base interactions energy: -335.967 where: short stacking energy: -130.887 Base-Backbone interact. energy: 5.432 local terms energy: -132.543719 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -457.904435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.904435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.577164 (E_RNA) where: Base-Base interactions energy: -337.594 where: short stacking energy: -123.942 Base-Backbone interact. energy: 0.653 local terms energy: -121.636718 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -31.261 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: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -417.703160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.703160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.182908 (E_RNA) where: Base-Base interactions energy: -310.728 where: short stacking energy: -115.537 Base-Backbone interact. energy: -0.081 local terms energy: -114.138089 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -29.269 Dist. restrs. and SS energy: 4.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.764 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -575.522425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.522425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.775610 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -164.215 Base-Backbone interact. energy: -0.640 local terms energy: -162.306542 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -50.829 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: 148 Temperature: 0.950000 Total energy: -575.080850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.080850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.386565 (E_RNA) where: Base-Base interactions energy: -415.720 where: short stacking energy: -167.980 Base-Backbone interact. energy: -0.239 local terms energy: -160.866720 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -50.063 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -561.004963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.004963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.092643 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -158.038 Base-Backbone interact. energy: -0.002 local terms energy: -160.435632 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -47.088 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: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -525.036398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.036398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.564156 (E_RNA) where: Base-Base interactions energy: -378.282 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.507 local terms energy: -146.775217 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -552.680994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.680994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263767 (E_RNA) where: Base-Base interactions energy: -394.059 where: short stacking energy: -151.682 Base-Backbone interact. energy: -0.013 local terms energy: -159.420459 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -514.642793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.642793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.935460 (E_RNA) where: Base-Base interactions energy: -379.605 where: short stacking energy: -140.816 Base-Backbone interact. energy: 1.651 local terms energy: -136.981315 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -491.531445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.531445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.319969 (E_RNA) where: Base-Base interactions energy: -370.240 where: short stacking energy: -138.063 Base-Backbone interact. energy: 0.391 local terms energy: -128.105079 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.635 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -440.633974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.633974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.597831 (E_RNA) where: Base-Base interactions energy: -335.172 where: short stacking energy: -121.948 Base-Backbone interact. energy: 0.250 local terms energy: -107.675778 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -26.806 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: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -443.979406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.979406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.248531 (E_RNA) where: Base-Base interactions energy: -338.062 where: short stacking energy: -128.911 Base-Backbone interact. energy: 5.433 local terms energy: -114.151573 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -468.406178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.406178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.068455 (E_RNA) where: Base-Base interactions energy: -357.077 where: short stacking energy: -136.485 Base-Backbone interact. energy: -0.220 local terms energy: -115.620561 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -580.001628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.001628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.132511 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -164.109 Base-Backbone interact. energy: -0.001 local terms energy: -159.406319 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -34.352 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -46.173 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: 149 Temperature: 0.950000 Total energy: -574.818230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.014122 (E_RNA) where: Base-Base interactions energy: -409.278 where: short stacking energy: -164.380 Base-Backbone interact. energy: -0.077 local terms energy: -166.986584 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -35.236 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.328 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -568.107504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.107504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.335725 (E_RNA) where: Base-Base interactions energy: -409.234 where: short stacking energy: -162.463 Base-Backbone interact. energy: -0.242 local terms energy: -158.859481 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -49.810 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: 6 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -559.283897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.283897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.385879 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -155.912 Base-Backbone interact. energy: -0.011 local terms energy: -165.137234 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.644 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -512.858875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.858875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.821371 (E_RNA) where: Base-Base interactions energy: -378.288 where: short stacking energy: -140.199 Base-Backbone interact. energy: 3.952 local terms energy: -139.485998 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -38.551 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -512.758351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.758351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.454251 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -143.005 Base-Backbone interact. energy: 1.393 local terms energy: -133.567526 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -491.954337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.954337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.238964 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -135.960 Base-Backbone interact. energy: 0.559 local terms energy: -131.613820 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -34.756 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: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -459.498570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.498570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.268894 (E_RNA) where: Base-Base interactions energy: -331.719 where: short stacking energy: -122.130 Base-Backbone interact. energy: 1.103 local terms energy: -130.652849 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -31.464 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: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -443.728501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.728501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.064829 (E_RNA) where: Base-Base interactions energy: -323.756 where: short stacking energy: -127.023 Base-Backbone interact. energy: -0.689 local terms energy: -123.620284 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 4.336 (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: 149 Temperature: 1.350000 Total energy: -471.591500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.591500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.480413 (E_RNA) where: Base-Base interactions energy: -344.427 where: short stacking energy: -131.321 Base-Backbone interact. energy: 0.242 local terms energy: -130.291811 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -36.738 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -582.592344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.592344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.733904 (E_RNA) where: Base-Base interactions energy: -419.865 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.163 local terms energy: -162.705866 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -32.407 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -48.725 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: 150 Temperature: 0.950000 Total energy: -569.913666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.913666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.312683 (E_RNA) where: Base-Base interactions energy: -415.782 where: short stacking energy: -164.350 Base-Backbone interact. energy: -0.001 local terms energy: -155.503138 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -22.900 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -569.009796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.356664 (E_RNA) where: Base-Base interactions energy: -415.177 where: short stacking energy: -165.462 Base-Backbone interact. energy: -0.042 local terms energy: -154.158921 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.347 (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: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -577.271628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.271628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.331115 (E_RNA) where: Base-Base interactions energy: -417.092 where: short stacking energy: -169.175 Base-Backbone interact. energy: -0.134 local terms energy: -160.105172 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -47.143 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -499.852710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.852710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.311261 (E_RNA) where: Base-Base interactions energy: -361.226 where: short stacking energy: -135.043 Base-Backbone interact. energy: 0.810 local terms energy: -141.782699 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -40.058 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -487.107028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.107028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.809823 (E_RNA) where: Base-Base interactions energy: -367.723 where: short stacking energy: -135.336 Base-Backbone interact. energy: -1.294 local terms energy: -119.792714 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 1.703 (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: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -480.399037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.399037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.944095 (E_RNA) where: Base-Base interactions energy: -347.380 where: short stacking energy: -124.336 Base-Backbone interact. energy: 2.025 local terms energy: -135.588851 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -34.708 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -480.453159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.453159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.814732 (E_RNA) where: Base-Base interactions energy: -350.229 where: short stacking energy: -122.366 Base-Backbone interact. energy: -0.909 local terms energy: -129.676507 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -459.227909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.227909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.946275 (E_RNA) where: Base-Base interactions energy: -342.278 where: short stacking energy: -129.738 Base-Backbone interact. energy: -0.249 local terms energy: -119.418975 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -37.000 Dist. restrs. and SS energy: 2.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -459.333072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.333072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.755722 (E_RNA) where: Base-Base interactions energy: -342.288 where: short stacking energy: -136.584 Base-Backbone interact. energy: 1.022 local terms energy: -124.293170 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -36.445 Dist. restrs. and SS energy: 5.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -584.912237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.912237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.227081 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.459 local terms energy: -168.727762 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.788 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -566.966868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.067557 (E_RNA) where: Base-Base interactions energy: -412.049 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.002 local terms energy: -155.016742 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -50.447 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -562.873814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.873814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.093120 (E_RNA) where: Base-Base interactions energy: -408.113 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.004 local terms energy: -154.976971 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -51.230 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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -546.181797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.181797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702339 (E_RNA) where: Base-Base interactions energy: -397.654 where: short stacking energy: -162.921 Base-Backbone interact. energy: -0.002 local terms energy: -149.046328 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -46.921 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -523.300585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.300585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.872823 (E_RNA) where: Base-Base interactions energy: -383.300 where: short stacking energy: -140.302 Base-Backbone interact. energy: 1.477 local terms energy: -145.742623 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.693 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -469.088786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.088786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.916249 (E_RNA) where: Base-Base interactions energy: -342.437 where: short stacking energy: -128.414 Base-Backbone interact. energy: 0.053 local terms energy: -129.532536 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -29.136 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 2.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -489.097753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.097753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.304597 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -138.018 Base-Backbone interact. energy: -1.209 local terms energy: -122.364685 where: bonds (distance) C4'-P energy: -13.314 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. 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: -484.285836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.285836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.481562 (E_RNA) where: Base-Base interactions energy: -343.246 where: short stacking energy: -128.430 Base-Backbone interact. energy: -1.091 local terms energy: -141.143956 where: bonds (distance) C4'-P energy: -30.957 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -471.947572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.947572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.375972 (E_RNA) where: Base-Base interactions energy: -348.819 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.003 local terms energy: -125.169930 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -454.708496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.708496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.361004 (E_RNA) where: Base-Base interactions energy: -344.336 where: short stacking energy: -129.546 Base-Backbone interact. energy: 1.626 local terms energy: -113.700558 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -30.158 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -581.306401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.401939 (E_RNA) where: Base-Base interactions energy: -420.748 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.005 local terms energy: -160.648673 where: bonds (distance) C4'-P energy: -28.342 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -575.909224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.909224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.638675 (E_RNA) where: Base-Base interactions energy: -411.566 where: short stacking energy: -165.678 Base-Backbone interact. energy: -0.011 local terms energy: -165.061750 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -52.764 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -558.726820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.726820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834447 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -165.654 Base-Backbone interact. energy: -0.001 local terms energy: -151.026128 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -33.549 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -47.410 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -553.552371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.552371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.759415 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -148.655 Base-Backbone interact. energy: -0.001 local terms energy: -157.955086 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -44.244 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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -515.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.047121 (E_RNA) where: Base-Base interactions energy: -370.457 where: short stacking energy: -140.732 Base-Backbone interact. energy: -0.202 local terms energy: -145.387809 where: bonds (distance) C4'-P energy: -25.865 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -24.017 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -479.603982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.603982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.757393 (E_RNA) where: Base-Base interactions energy: -350.485 where: short stacking energy: -135.176 Base-Backbone interact. energy: 1.146 local terms energy: -134.418187 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 4.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -488.999934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.999934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.321403 (E_RNA) where: Base-Base interactions energy: -348.885 where: short stacking energy: -129.093 Base-Backbone interact. energy: 1.720 local terms energy: -143.155995 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -470.423075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.423075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.715496 (E_RNA) where: Base-Base interactions energy: -337.874 where: short stacking energy: -122.751 Base-Backbone interact. energy: -0.994 local terms energy: -134.848171 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -35.253 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: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -452.249784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.249784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.195961 (E_RNA) where: Base-Base interactions energy: -336.291 where: short stacking energy: -119.906 Base-Backbone interact. energy: 2.440 local terms energy: -119.345146 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -34.945 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: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -430.036217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.036217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.093471 (E_RNA) where: Base-Base interactions energy: -320.165 where: short stacking energy: -122.932 Base-Backbone interact. energy: -0.793 local terms energy: -112.135376 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 3.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -575.291610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.291610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.371476 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.009 local terms energy: -162.202463 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -48.807 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -565.111075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.111075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.299215 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -160.219 Base-Backbone interact. energy: -0.111 local terms energy: -158.066480 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -46.924 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: 153 Temperature: 1.000000 Total energy: -559.246512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.246512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.493485 (E_RNA) where: Base-Base interactions energy: -405.923 where: short stacking energy: -155.905 Base-Backbone interact. energy: -0.005 local terms energy: -153.565622 where: bonds (distance) C4'-P energy: -22.821 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -553.141658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.141658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.494155 (E_RNA) where: Base-Base interactions energy: -402.649 where: short stacking energy: -160.021 Base-Backbone interact. energy: -0.005 local terms energy: -150.840741 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -528.792188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.792188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.038899 (E_RNA) where: Base-Base interactions energy: -387.670 where: short stacking energy: -152.918 Base-Backbone interact. energy: 0.898 local terms energy: -142.266617 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -42.098 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -482.744378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.744378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.477413 (E_RNA) where: Base-Base interactions energy: -366.058 where: short stacking energy: -143.123 Base-Backbone interact. energy: 0.434 local terms energy: -120.289859 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -479.064801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.064801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.087788 (E_RNA) where: Base-Base interactions energy: -341.734 where: short stacking energy: -127.686 Base-Backbone interact. energy: -0.707 local terms energy: -140.646759 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 4.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -483.973639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.973639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.311977 (E_RNA) where: Base-Base interactions energy: -347.819 where: short stacking energy: -140.014 Base-Backbone interact. energy: 1.427 local terms energy: -139.919596 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -482.011556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.011556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.347222 (E_RNA) where: Base-Base interactions energy: -361.397 where: short stacking energy: -131.595 Base-Backbone interact. energy: 2.641 local terms energy: -123.591234 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -31.954 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: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -438.256181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.256181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.768615 (E_RNA) where: Base-Base interactions energy: -318.367 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.541 local terms energy: -123.828920 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 2.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.967 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -568.785041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.785041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.022064 (E_RNA) where: Base-Base interactions energy: -413.160 where: short stacking energy: -168.720 Base-Backbone interact. energy: -0.699 local terms energy: -155.163435 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -568.930474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.930474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.067298 (E_RNA) where: Base-Base interactions energy: -403.929 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.008 local terms energy: -165.130476 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -564.083067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.083067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.160702 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -165.903 Base-Backbone interact. energy: -0.222 local terms energy: -150.076861 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -554.773714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.773714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.903343 (E_RNA) where: Base-Base interactions energy: -402.678 where: short stacking energy: -161.504 Base-Backbone interact. energy: -0.002 local terms energy: -152.223774 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -521.340435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.340435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.561565 (E_RNA) where: Base-Base interactions energy: -386.902 where: short stacking energy: -146.505 Base-Backbone interact. energy: -3.009 local terms energy: -132.650104 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -503.706210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.706210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.212841 (E_RNA) where: Base-Base interactions energy: -365.639 where: short stacking energy: -135.110 Base-Backbone interact. energy: 2.596 local terms energy: -141.272829 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -500.640439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.640439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.476883 (E_RNA) where: Base-Base interactions energy: -358.406 where: short stacking energy: -131.478 Base-Backbone interact. energy: -0.121 local terms energy: -142.949929 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -37.101 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -461.559812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.559812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.505758 (E_RNA) where: Base-Base interactions energy: -337.247 where: short stacking energy: -128.733 Base-Backbone interact. energy: 1.084 local terms energy: -130.342871 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 4.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -475.961815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.961815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.715750 (E_RNA) where: Base-Base interactions energy: -346.156 where: short stacking energy: -135.273 Base-Backbone interact. energy: -1.163 local terms energy: -132.396220 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -437.259457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.259457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.032004 (E_RNA) where: Base-Base interactions energy: -311.883 where: short stacking energy: -114.999 Base-Backbone interact. energy: -1.142 local terms energy: -131.057078 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 4.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -567.027194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.027194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554195 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -163.437 Base-Backbone interact. energy: -0.001 local terms energy: -158.291484 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -49.288 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: 2 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -570.918091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.049642 (E_RNA) where: Base-Base interactions energy: -413.849 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.083 local terms energy: -159.041648 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.756 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.924 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -581.684139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.684139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.762500 (E_RNA) where: Base-Base interactions energy: -417.300 where: short stacking energy: -168.610 Base-Backbone interact. energy: -0.004 local terms energy: -164.458863 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: -49.855 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -546.837835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.837835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.270413 (E_RNA) where: Base-Base interactions energy: -393.393 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.002 local terms energy: -153.875577 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -44.661 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -513.597693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.597693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.383958 (E_RNA) where: Base-Base interactions energy: -374.672 where: short stacking energy: -139.967 Base-Backbone interact. energy: -1.214 local terms energy: -138.665190 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -505.971206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.971206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.338963 (E_RNA) where: Base-Base interactions energy: -377.726 where: short stacking energy: -138.766 Base-Backbone interact. energy: -0.751 local terms energy: -128.862148 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -503.454274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.454274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.730007 (E_RNA) where: Base-Base interactions energy: -375.125 where: short stacking energy: -147.263 Base-Backbone interact. energy: -1.778 local terms energy: -126.826887 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -19.554 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -477.330806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.330806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.993485 (E_RNA) where: Base-Base interactions energy: -351.528 where: short stacking energy: -126.408 Base-Backbone interact. energy: -0.274 local terms energy: -126.190989 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -34.598 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: 155 Temperature: 1.300000 Total energy: -463.977778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.977778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.644309 (E_RNA) where: Base-Base interactions energy: -333.670 where: short stacking energy: -124.949 Base-Backbone interact. energy: 0.210 local terms energy: -133.184042 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -36.504 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -437.317072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.317072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.892495 (E_RNA) where: Base-Base interactions energy: -315.103 where: short stacking energy: -115.730 Base-Backbone interact. energy: 2.622 local terms energy: -128.310900 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 2.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -581.962773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.962773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323216 (E_RNA) where: Base-Base interactions energy: -412.083 where: short stacking energy: -168.390 Base-Backbone interact. energy: -0.005 local terms energy: -170.235417 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -50.220 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: 6 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -563.446952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.446952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.931649 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -158.970 Base-Backbone interact. energy: -0.002 local terms energy: -153.455020 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -45.639 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -566.320539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.320539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.575766 (E_RNA) where: Base-Base interactions energy: -403.376 where: short stacking energy: -162.121 Base-Backbone interact. energy: -0.005 local terms energy: -163.342544 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -33.093 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -543.880572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.880572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.727956 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.295 local terms energy: -150.337474 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -47.291 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: 156 Temperature: 1.100000 Total energy: -500.878980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.878980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.221687 (E_RNA) where: Base-Base interactions energy: -365.575 where: short stacking energy: -135.892 Base-Backbone interact. energy: -0.570 local terms energy: -137.076481 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 2.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -503.285853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.285853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.224180 (E_RNA) where: Base-Base interactions energy: -365.517 where: short stacking energy: -133.320 Base-Backbone interact. energy: -0.470 local terms energy: -139.171115 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.938 (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: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -487.854915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.854915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.835822 (E_RNA) where: Base-Base interactions energy: -358.794 where: short stacking energy: -135.007 Base-Backbone interact. energy: -0.570 local terms energy: -130.563731 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -475.760755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.760755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.294344 (E_RNA) where: Base-Base interactions energy: -345.653 where: short stacking energy: -127.628 Base-Backbone interact. energy: 0.898 local terms energy: -132.539240 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -433.766182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.766182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.848517 (E_RNA) where: Base-Base interactions energy: -325.265 where: short stacking energy: -127.395 Base-Backbone interact. energy: 1.168 local terms energy: -112.751442 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -33.753 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -432.919321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.919321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.239890 (E_RNA) where: Base-Base interactions energy: -316.516 where: short stacking energy: -118.495 Base-Backbone interact. energy: -0.003 local terms energy: -120.720156 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 4.321 (S_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: 157 Temperature: 0.900000 Total energy: -577.321409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.321409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.572551 (E_RNA) where: Base-Base interactions energy: -418.648 where: short stacking energy: -168.241 Base-Backbone interact. energy: -1.142 local terms energy: -158.468236 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -583.407262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.407262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.449469 (E_RNA) where: Base-Base interactions energy: -425.599 where: short stacking energy: -170.680 Base-Backbone interact. energy: -0.001 local terms energy: -157.849840 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -52.076 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -554.201984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.201984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.418581 (E_RNA) where: Base-Base interactions energy: -395.823 where: short stacking energy: -159.378 Base-Backbone interact. energy: -0.022 local terms energy: -158.574012 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -538.612147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.612147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.886284 (E_RNA) where: Base-Base interactions energy: -386.802 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.848 local terms energy: -151.237057 where: bonds (distance) C4'-P energy: -32.107 bonds (distance) P-C4' energy: -28.642 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -42.487 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: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -506.884289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.884289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.101691 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -138.807 Base-Backbone interact. energy: 5.337 local terms energy: -145.916178 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -496.018057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.018057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.484849 (E_RNA) where: Base-Base interactions energy: -363.260 where: short stacking energy: -130.230 Base-Backbone interact. energy: -1.065 local terms energy: -133.275615 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -487.116199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.116199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.736934 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -136.476 Base-Backbone interact. energy: -0.488 local terms energy: -134.138396 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -38.252 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: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -465.568992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.568992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.601909 (E_RNA) where: Base-Base interactions energy: -339.482 where: short stacking energy: -135.702 Base-Backbone interact. energy: -0.824 local terms energy: -127.296201 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -35.799 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: 4 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -473.292699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.292699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.408653 (E_RNA) where: Base-Base interactions energy: -351.912 where: short stacking energy: -128.518 Base-Backbone interact. energy: -1.635 local terms energy: -120.861534 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -30.086 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: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -444.094768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.094768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.476911 (E_RNA) where: Base-Base interactions energy: -316.677 where: short stacking energy: -116.421 Base-Backbone interact. energy: 0.446 local terms energy: -132.246241 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 4.382 (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: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -585.433285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.433285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559683 (E_RNA) where: Base-Base interactions energy: -413.720 where: short stacking energy: -167.554 Base-Backbone interact. energy: -0.048 local terms energy: -171.791799 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -31.749 flat angles C4'-P-C4' energy: -36.377 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -49.448 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: 2 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -561.485619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.485619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810074 (E_RNA) where: Base-Base interactions energy: -403.990 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.005 local terms energy: -157.814464 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -47.600 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -537.186027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.186027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.590867 (E_RNA) where: Base-Base interactions energy: -394.013 where: short stacking energy: -153.676 Base-Backbone interact. energy: -0.020 local terms energy: -143.557563 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -46.032 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -552.443738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.443738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.602347 (E_RNA) where: Base-Base interactions energy: -394.457 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.003 local terms energy: -158.142533 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -46.307 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: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -505.079097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.079097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.639270 (E_RNA) where: Base-Base interactions energy: -372.514 where: short stacking energy: -143.732 Base-Backbone interact. energy: 0.157 local terms energy: -133.282005 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -38.429 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: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -491.120044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.120044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.653037 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.948 local terms energy: -125.827499 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -486.628196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.628196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.981734 (E_RNA) where: Base-Base interactions energy: -348.877 where: short stacking energy: -128.307 Base-Backbone interact. energy: -1.472 local terms energy: -140.632690 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -34.338 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: 3 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -462.394177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.394177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.143777 (E_RNA) where: Base-Base interactions energy: -338.993 where: short stacking energy: -126.535 Base-Backbone interact. energy: -0.454 local terms energy: -123.697415 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -454.206342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.206342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.121817 (E_RNA) where: Base-Base interactions energy: -333.749 where: short stacking energy: -125.853 Base-Backbone interact. energy: -0.565 local terms energy: -122.808436 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -36.519 Dist. restrs. and SS energy: 2.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -453.644984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.644984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.678222 (E_RNA) where: Base-Base interactions energy: -334.673 where: short stacking energy: -125.544 Base-Backbone interact. energy: 1.468 local terms energy: -121.472705 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -34.383 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: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -583.223550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.591561 (E_RNA) where: Base-Base interactions energy: -411.529 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.167 local terms energy: -173.062302 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -34.467 flat angles C4'-P-C4' energy: -35.892 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -584.760069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.872163 (E_RNA) where: Base-Base interactions energy: -419.708 where: short stacking energy: -167.916 Base-Backbone interact. energy: -0.001 local terms energy: -165.162685 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -25.486 tors. eta vs tors. theta energy: -52.032 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: 159 Temperature: 1.000000 Total energy: -547.363032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.363032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.889742 (E_RNA) where: Base-Base interactions energy: -400.037 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.136 local terms energy: -147.717121 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -47.170 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: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -561.510182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.510182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988071 (E_RNA) where: Base-Base interactions energy: -399.881 where: short stacking energy: -156.921 Base-Backbone interact. energy: -0.002 local terms energy: -162.105897 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -31.281 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -501.248568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.248568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.857507 (E_RNA) where: Base-Base interactions energy: -368.421 where: short stacking energy: -139.287 Base-Backbone interact. energy: -0.535 local terms energy: -132.900939 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -501.617961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.617961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.215541 (E_RNA) where: Base-Base interactions energy: -357.992 where: short stacking energy: -142.326 Base-Backbone interact. energy: -1.273 local terms energy: -145.950379 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -39.172 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -500.749466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.656202 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -139.823 Base-Backbone interact. energy: 2.588 local terms energy: -126.009349 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -466.560630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.560630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.458156 (E_RNA) where: Base-Base interactions energy: -353.168 where: short stacking energy: -142.081 Base-Backbone interact. energy: 3.395 local terms energy: -120.684615 where: bonds (distance) C4'-P energy: -15.126 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 3.898 (S_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: 159 Temperature: 1.300000 Total energy: -467.459574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.459574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.080582 (E_RNA) where: Base-Base interactions energy: -350.470 where: short stacking energy: -127.546 Base-Backbone interact. energy: -0.381 local terms energy: -119.694309 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -33.936 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -470.586642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.586642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.562879 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -126.342 Base-Backbone interact. energy: 1.000 local terms energy: -117.035645 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -34.527 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -577.482921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.482921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.566815 (E_RNA) where: Base-Base interactions energy: -411.146 where: short stacking energy: -162.667 Base-Backbone interact. energy: -0.006 local terms energy: -166.419955 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -29.822 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.084 (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: 2 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -575.393382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.393382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.459274 (E_RNA) where: Base-Base interactions energy: -410.734 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.006 local terms energy: -164.719499 where: bonds (distance) C4'-P energy: -29.100 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -551.993609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.993609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354196 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.205 local terms energy: -141.450825 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -28.259 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -534.882203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.882203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.530255 (E_RNA) where: Base-Base interactions energy: -384.316 where: short stacking energy: -148.593 Base-Backbone interact. energy: 1.070 local terms energy: -152.283945 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -45.756 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -504.125510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.125510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.045864 (E_RNA) where: Base-Base interactions energy: -377.708 where: short stacking energy: -150.007 Base-Backbone interact. energy: 2.887 local terms energy: -130.225082 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -41.108 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: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -528.552793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.552793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.962726 (E_RNA) where: Base-Base interactions energy: -378.566 where: short stacking energy: -142.530 Base-Backbone interact. energy: -0.993 local terms energy: -149.404162 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -510.388305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.388305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.490878 (E_RNA) where: Base-Base interactions energy: -378.487 where: short stacking energy: -139.624 Base-Backbone interact. energy: 0.616 local terms energy: -133.620618 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.559 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: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -460.163441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.163441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.562765 (E_RNA) where: Base-Base interactions energy: -333.965 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.415 local terms energy: -128.183075 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -466.570710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.570710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.048914 (E_RNA) where: Base-Base interactions energy: -351.951 where: short stacking energy: -125.025 Base-Backbone interact. energy: -0.167 local terms energy: -114.930931 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -484.512595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.512595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.334781 (E_RNA) where: Base-Base interactions energy: -354.313 where: short stacking energy: -130.375 Base-Backbone interact. energy: -1.180 local terms energy: -129.842142 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -36.758 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: 1, replica: 10 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -571.624546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.624546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.764938 (E_RNA) where: Base-Base interactions energy: -411.875 where: short stacking energy: -160.704 Base-Backbone interact. energy: -0.248 local terms energy: -160.769770 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -46.358 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -575.046628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.046628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266394 (E_RNA) where: Base-Base interactions energy: -414.779 where: short stacking energy: -161.161 Base-Backbone interact. energy: -0.047 local terms energy: -160.440409 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -569.877851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.877851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.995061 (E_RNA) where: Base-Base interactions energy: -413.181 where: short stacking energy: -165.387 Base-Backbone interact. energy: -0.002 local terms energy: -156.811258 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.329 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -50.330 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: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -528.966175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.966175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.421911 (E_RNA) where: Base-Base interactions energy: -389.543 where: short stacking energy: -148.254 Base-Backbone interact. energy: 2.290 local terms energy: -143.168394 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -40.535 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: 5, replica: 6 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -509.155659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.155659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.511264 (E_RNA) where: Base-Base interactions energy: -382.800 where: short stacking energy: -135.382 Base-Backbone interact. energy: -0.080 local terms energy: -127.214953 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -490.636957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.636957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.197832 (E_RNA) where: Base-Base interactions energy: -353.446 where: short stacking energy: -124.919 Base-Backbone interact. energy: 0.627 local terms energy: -140.509259 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -503.012823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.012823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.230076 (E_RNA) where: Base-Base interactions energy: -386.530 where: short stacking energy: -144.962 Base-Backbone interact. energy: -1.616 local terms energy: -115.084407 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -37.348 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -479.435279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.435279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.177198 (E_RNA) where: Base-Base interactions energy: -352.729 where: short stacking energy: -129.367 Base-Backbone interact. energy: -1.249 local terms energy: -126.199787 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -36.107 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -432.159934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.159934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.769274 (E_RNA) where: Base-Base interactions energy: -316.962 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.338 local terms energy: -116.470007 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -468.795241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.795241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.497651 (E_RNA) where: Base-Base interactions energy: -353.876 where: short stacking energy: -130.475 Base-Backbone interact. energy: 2.500 local terms energy: -118.122177 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -19.517 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -585.345735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.345735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.565351 (E_RNA) where: Base-Base interactions energy: -421.010 where: short stacking energy: -170.059 Base-Backbone interact. energy: -0.512 local terms energy: -164.043093 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -32.308 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -22.995 tors. eta vs tors. theta energy: -48.205 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: 10 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -567.035471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.035471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.086629 (E_RNA) where: Base-Base interactions energy: -407.061 where: short stacking energy: -158.090 Base-Backbone interact. energy: -0.331 local terms energy: -159.738944 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -541.154907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.154907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.303261 (E_RNA) where: Base-Base interactions energy: -402.729 where: short stacking energy: -155.385 Base-Backbone interact. energy: 0.753 local terms energy: -140.327578 where: bonds (distance) C4'-P energy: -20.738 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -42.596 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: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -553.476458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.476458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949272 (E_RNA) where: Base-Base interactions energy: -406.059 where: short stacking energy: -157.663 Base-Backbone interact. energy: -0.138 local terms energy: -147.752618 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -45.005 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: 162 Temperature: 1.100000 Total energy: -519.169374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.169374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.836666 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -148.819 Base-Backbone interact. energy: -0.336 local terms energy: -139.274608 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -520.116106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.510213 (E_RNA) where: Base-Base interactions energy: -386.569 where: short stacking energy: -151.385 Base-Backbone interact. energy: -0.217 local terms energy: -134.053335 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -488.920398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.920398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.948878 (E_RNA) where: Base-Base interactions energy: -356.612 where: short stacking energy: -129.082 Base-Backbone interact. energy: 1.936 local terms energy: -135.272184 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -30.574 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -32.927 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -488.931222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.931222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.753306 (E_RNA) where: Base-Base interactions energy: -357.471 where: short stacking energy: -137.555 Base-Backbone interact. energy: -1.078 local terms energy: -132.187589 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -456.403816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.403816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.341721 (E_RNA) where: Base-Base interactions energy: -340.577 where: short stacking energy: -125.296 Base-Backbone interact. energy: 4.783 local terms energy: -121.547217 where: bonds (distance) C4'-P energy: -11.688 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -37.076 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -415.944788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.944788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.930515 (E_RNA) where: Base-Base interactions energy: -309.440 where: short stacking energy: -111.637 Base-Backbone interact. energy: -1.644 local terms energy: -106.847310 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 1.986 (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: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -580.019100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.019100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278392 (E_RNA) where: Base-Base interactions energy: -422.073 where: short stacking energy: -170.103 Base-Backbone interact. energy: -0.001 local terms energy: -158.757615 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -51.721 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -541.071967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.071967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.831872 (E_RNA) where: Base-Base interactions energy: -386.878 where: short stacking energy: -149.146 Base-Backbone interact. energy: 0.858 local terms energy: -159.322336 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.511 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -561.284275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.284275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.699102 (E_RNA) where: Base-Base interactions energy: -406.933 where: short stacking energy: -159.568 Base-Backbone interact. energy: -0.002 local terms energy: -155.144019 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -46.821 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -526.494352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.494352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.845750 (E_RNA) where: Base-Base interactions energy: -386.378 where: short stacking energy: -146.143 Base-Backbone interact. energy: -1.504 local terms energy: -139.207650 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -556.672832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.672832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.986758 (E_RNA) where: Base-Base interactions energy: -399.087 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.001 local terms energy: -157.898803 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -25.905 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -517.621213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.621213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.823400 (E_RNA) where: Base-Base interactions energy: -376.806 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.590 local terms energy: -140.427652 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: -42.279 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: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -502.541542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.541542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.838875 (E_RNA) where: Base-Base interactions energy: -364.172 where: short stacking energy: -136.706 Base-Backbone interact. energy: 0.211 local terms energy: -139.878747 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -33.267 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -473.551271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.551271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.307352 (E_RNA) where: Base-Base interactions energy: -351.876 where: short stacking energy: -132.300 Base-Backbone interact. energy: -1.145 local terms energy: -122.285722 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -466.210651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.210651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.102365 (E_RNA) where: Base-Base interactions energy: -354.035 where: short stacking energy: -134.843 Base-Backbone interact. energy: -0.893 local terms energy: -118.258372 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 6.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -397.901298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.901298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.030965 (E_RNA) where: Base-Base interactions energy: -298.225 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.024 local terms energy: -104.782247 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 5.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -573.689410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.689410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.775861 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -171.485 Base-Backbone interact. energy: -0.151 local terms energy: -157.378743 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -50.330 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -554.296696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.296696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.075633 (E_RNA) where: Base-Base interactions energy: -392.119 where: short stacking energy: -154.353 Base-Backbone interact. energy: -0.305 local terms energy: -162.652265 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -41.928 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -562.370636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.370636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.746913 (E_RNA) where: Base-Base interactions energy: -407.925 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.062 local terms energy: -154.821369 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -44.053 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -513.163064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.163064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.701040 (E_RNA) where: Base-Base interactions energy: -380.791 where: short stacking energy: -140.195 Base-Backbone interact. energy: 1.373 local terms energy: -134.516054 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -544.378871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.378871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.419551 (E_RNA) where: Base-Base interactions energy: -394.244 where: short stacking energy: -148.795 Base-Backbone interact. energy: -0.012 local terms energy: -150.163536 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -28.790 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -541.842847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.842847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.204332 (E_RNA) where: Base-Base interactions energy: -409.072 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.061 local terms energy: -133.071314 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -45.853 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: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -477.610158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.610158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.691401 (E_RNA) where: Base-Base interactions energy: -354.537 where: short stacking energy: -128.643 Base-Backbone interact. energy: -0.577 local terms energy: -124.577751 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -35.894 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -458.852407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.852407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.500374 (E_RNA) where: Base-Base interactions energy: -326.974 where: short stacking energy: -126.334 Base-Backbone interact. energy: 0.507 local terms energy: -138.068759 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 5.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -432.740029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.740029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.738883 (E_RNA) where: Base-Base interactions energy: -321.301 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.011 local terms energy: -116.426802 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 4.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -461.465729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.465729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.223604 (E_RNA) where: Base-Base interactions energy: -350.627 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.220 local terms energy: -113.280934 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.904 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -581.359225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.359225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.520053 (E_RNA) where: Base-Base interactions energy: -413.037 where: short stacking energy: -167.009 Base-Backbone interact. energy: -0.156 local terms energy: -168.326357 where: bonds (distance) C4'-P energy: -31.469 bonds (distance) P-C4' energy: -34.051 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -48.655 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -581.690841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.833722 (E_RNA) where: Base-Base interactions energy: -420.257 where: short stacking energy: -166.823 Base-Backbone interact. energy: -0.411 local terms energy: -161.165055 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -537.143324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.143324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.500215 (E_RNA) where: Base-Base interactions energy: -381.971 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.963 local terms energy: -154.565745 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -30.305 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -40.398 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: 165 Temperature: 1.050000 Total energy: -556.736659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.736659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.921981 (E_RNA) where: Base-Base interactions energy: -399.699 where: short stacking energy: -156.742 Base-Backbone interact. energy: -0.021 local terms energy: -157.202088 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -516.941747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.941747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.336847 (E_RNA) where: Base-Base interactions energy: -379.683 where: short stacking energy: -137.610 Base-Backbone interact. energy: 0.970 local terms energy: -139.140237 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -498.982121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.982121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384122 (E_RNA) where: Base-Base interactions energy: -378.189 where: short stacking energy: -139.213 Base-Backbone interact. energy: 0.342 local terms energy: -121.537904 where: bonds (distance) C4'-P energy: -23.656 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -34.675 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: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -533.533700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.533700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.990715 (E_RNA) where: Base-Base interactions energy: -393.188 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.026 local terms energy: -140.776481 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -49.443 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: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -462.074040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.074040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.409145 (E_RNA) where: Base-Base interactions energy: -329.867 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.136 local terms energy: -134.406243 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -431.752964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.752964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.852280 (E_RNA) where: Base-Base interactions energy: -317.467 where: short stacking energy: -117.990 Base-Backbone interact. energy: 0.897 local terms energy: -120.281832 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -33.481 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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -459.977760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.977760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.044640 (E_RNA) where: Base-Base interactions energy: -338.885 where: short stacking energy: -133.990 Base-Backbone interact. energy: -0.088 local terms energy: -126.688048 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 4.067 (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: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -577.319141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.319141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.443909 (E_RNA) where: Base-Base interactions energy: -411.185 where: short stacking energy: -162.898 Base-Backbone interact. energy: -0.002 local terms energy: -166.257101 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -35.111 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.690 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -567.140437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.140437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233543 (E_RNA) where: Base-Base interactions energy: -399.967 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.579 local terms energy: -166.999219 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.250 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.449 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -538.403899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.403899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.682002 (E_RNA) where: Base-Base interactions energy: -384.162 where: short stacking energy: -149.668 Base-Backbone interact. energy: -0.650 local terms energy: -153.870795 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -555.763564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.763564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.958794 (E_RNA) where: Base-Base interactions energy: -396.536 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.006 local terms energy: -159.417382 where: bonds (distance) C4'-P energy: -30.946 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -47.119 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -513.592001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.592001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.183112 (E_RNA) where: Base-Base interactions energy: -378.312 where: short stacking energy: -138.216 Base-Backbone interact. energy: 1.893 local terms energy: -137.763585 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -40.326 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -505.860462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.860462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.249802 (E_RNA) where: Base-Base interactions energy: -377.414 where: short stacking energy: -142.230 Base-Backbone interact. energy: -0.386 local terms energy: -128.450361 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -34.575 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -469.028646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.028646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.433539 (E_RNA) where: Base-Base interactions energy: -349.650 where: short stacking energy: -129.104 Base-Backbone interact. energy: -0.365 local terms energy: -120.418580 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -31.111 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -30.072 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: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -519.908511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.655714 (E_RNA) where: Base-Base interactions energy: -374.347 where: short stacking energy: -147.710 Base-Backbone interact. energy: -0.159 local terms energy: -146.149739 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -42.703 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: 166 Temperature: 1.300000 Total energy: -475.464399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.464399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.626810 (E_RNA) where: Base-Base interactions energy: -337.713 where: short stacking energy: -126.037 Base-Backbone interact. energy: -0.319 local terms energy: -138.594261 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -34.396 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -418.129262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.129262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.994311 (E_RNA) where: Base-Base interactions energy: -312.218 where: short stacking energy: -120.716 Base-Backbone interact. energy: 1.254 local terms energy: -112.030276 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -30.899 Dist. restrs. and SS energy: 4.865 (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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -576.574567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.574567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.963638 (E_RNA) where: Base-Base interactions energy: -412.437 where: short stacking energy: -167.455 Base-Backbone interact. energy: -0.003 local terms energy: -164.523357 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -47.492 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: 167 Temperature: 0.950000 Total energy: -572.266657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.266657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.491704 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -173.175 Base-Backbone interact. energy: -0.086 local terms energy: -144.586381 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -48.937 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -513.586285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.586285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.403511 (E_RNA) where: Base-Base interactions energy: -383.130 where: short stacking energy: -143.912 Base-Backbone interact. energy: -0.363 local terms energy: -131.910201 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 1.817 (S_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: 167 Temperature: 1.050000 Total energy: -558.839225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.839225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.951161 (E_RNA) where: Base-Base interactions energy: -404.106 where: short stacking energy: -161.509 Base-Backbone interact. energy: -0.547 local terms energy: -154.297734 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -47.376 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -523.562210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.562210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.338969 (E_RNA) where: Base-Base interactions energy: -376.380 where: short stacking energy: -147.209 Base-Backbone interact. energy: -0.351 local terms energy: -148.607986 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -496.430190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.430190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734825 (E_RNA) where: Base-Base interactions energy: -357.808 where: short stacking energy: -129.532 Base-Backbone interact. energy: 0.539 local terms energy: -140.465447 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -33.087 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -474.331118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.331118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.924819 (E_RNA) where: Base-Base interactions energy: -356.537 where: short stacking energy: -133.400 Base-Backbone interact. energy: 1.131 local terms energy: -120.788330 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -36.011 Dist. restrs. and SS energy: 1.594 (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: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -469.485413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.485413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.735754 (E_RNA) where: Base-Base interactions energy: -358.673 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.395 local terms energy: -114.667441 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 4.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -509.686553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.686553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.151866 (E_RNA) where: Base-Base interactions energy: -369.556 where: short stacking energy: -143.370 Base-Backbone interact. energy: -0.001 local terms energy: -140.595129 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -47.003 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -413.181357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.181357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.043890 (E_RNA) where: Base-Base interactions energy: -313.975 where: short stacking energy: -125.483 Base-Backbone interact. energy: 0.091 local terms energy: -104.159643 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -19.166 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 4.863 (S_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: 168 Temperature: 0.900000 Total energy: -587.413086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.413086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.668630 (E_RNA) where: Base-Base interactions energy: -412.587 where: short stacking energy: -166.641 Base-Backbone interact. energy: -0.157 local terms energy: -174.925056 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -563.163591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.163591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.846416 (E_RNA) where: Base-Base interactions energy: -404.754 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.001 local terms energy: -159.091876 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -46.537 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -562.381722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.381722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.590302 (E_RNA) where: Base-Base interactions energy: -404.154 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.001 local terms energy: -158.436145 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -48.560 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -502.384853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.384853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.051232 (E_RNA) where: Base-Base interactions energy: -370.732 where: short stacking energy: -139.521 Base-Backbone interact. energy: 0.637 local terms energy: -133.017109 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -515.823705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.823705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.999355 (E_RNA) where: Base-Base interactions energy: -386.182 where: short stacking energy: -144.016 Base-Backbone interact. energy: -0.398 local terms energy: -129.429539 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -36.735 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -489.362789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.362789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.205871 (E_RNA) where: Base-Base interactions energy: -359.293 where: short stacking energy: -128.781 Base-Backbone interact. energy: 2.231 local terms energy: -133.144092 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.843 (S_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: 168 Temperature: 1.200000 Total energy: -484.981148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.981148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.487457 (E_RNA) where: Base-Base interactions energy: -359.727 where: short stacking energy: -133.343 Base-Backbone interact. energy: 0.821 local terms energy: -126.582141 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.235 flat angles P-C4'-P energy: -16.455 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -492.640026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.640026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.715630 (E_RNA) where: Base-Base interactions energy: -355.695 where: short stacking energy: -129.543 Base-Backbone interact. energy: 0.394 local terms energy: -138.414361 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -34.464 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: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -502.660738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.660738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.329430 (E_RNA) where: Base-Base interactions energy: -369.099 where: short stacking energy: -141.817 Base-Backbone interact. energy: 1.636 local terms energy: -137.361162 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -43.625 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -399.730479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.730479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.981271 (E_RNA) where: Base-Base interactions energy: -289.241 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.312 local terms energy: -113.428772 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 3.251 (S_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: 169 Temperature: 0.900000 Total energy: -578.512817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.512817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.817632 (E_RNA) where: Base-Base interactions energy: -409.718 where: short stacking energy: -168.060 Base-Backbone interact. energy: -0.079 local terms energy: -169.745078 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -575.508170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.508170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.747051 (E_RNA) where: Base-Base interactions energy: -411.441 where: short stacking energy: -163.695 Base-Backbone interact. energy: -0.321 local terms energy: -163.985267 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.081 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: 2 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -569.035202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.035202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.141854 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -160.852 Base-Backbone interact. energy: -0.146 local terms energy: -161.148201 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -520.064240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.064240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.509027 (E_RNA) where: Base-Base interactions energy: -374.735 where: short stacking energy: -136.415 Base-Backbone interact. energy: -0.984 local terms energy: -144.790463 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -512.089518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.089518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.864740 (E_RNA) where: Base-Base interactions energy: -374.917 where: short stacking energy: -138.825 Base-Backbone interact. energy: -1.572 local terms energy: -136.375843 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -36.122 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: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -486.388311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.388311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.170536 (E_RNA) where: Base-Base interactions energy: -358.081 where: short stacking energy: -126.224 Base-Backbone interact. energy: -1.333 local terms energy: -127.953538 where: bonds (distance) C4'-P energy: -26.380 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -489.650826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.650826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.015179 (E_RNA) where: Base-Base interactions energy: -350.329 where: short stacking energy: -131.274 Base-Backbone interact. energy: -0.448 local terms energy: -140.237953 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -34.681 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: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -525.495174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.495174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.157784 (E_RNA) where: Base-Base interactions energy: -382.535 where: short stacking energy: -152.518 Base-Backbone interact. energy: -0.016 local terms energy: -143.606858 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -21.112 tors. eta vs tors. theta energy: -46.833 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -464.798692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.798692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.327919 (E_RNA) where: Base-Base interactions energy: -346.517 where: short stacking energy: -126.120 Base-Backbone interact. energy: 0.235 local terms energy: -121.046179 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -420.286186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.286186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.015803 (E_RNA) where: Base-Base interactions energy: -298.758 where: short stacking energy: -114.495 Base-Backbone interact. energy: 1.434 local terms energy: -128.691599 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -29.228 Dist. restrs. and SS energy: 5.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -573.765908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.765908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.945556 (E_RNA) where: Base-Base interactions energy: -411.614 where: short stacking energy: -166.492 Base-Backbone interact. energy: -0.002 local terms energy: -162.330330 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -576.161625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.161625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.263784 (E_RNA) where: Base-Base interactions energy: -410.864 where: short stacking energy: -162.563 Base-Backbone interact. energy: -0.216 local terms energy: -165.183319 where: bonds (distance) C4'-P energy: -29.186 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -26.004 tors. eta vs tors. theta energy: -47.113 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: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -563.936072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.936072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.227303 (E_RNA) where: Base-Base interactions energy: -407.161 where: short stacking energy: -164.219 Base-Backbone interact. energy: -0.002 local terms energy: -157.064085 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -46.936 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: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -520.481601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.481601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.669368 (E_RNA) where: Base-Base interactions energy: -376.996 where: short stacking energy: -148.987 Base-Backbone interact. energy: -1.050 local terms energy: -143.623414 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -38.598 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: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -510.373024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.373024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.982461 (E_RNA) where: Base-Base interactions energy: -372.693 where: short stacking energy: -134.340 Base-Backbone interact. energy: -0.416 local terms energy: -137.873305 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -481.060712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.060712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.011237 (E_RNA) where: Base-Base interactions energy: -359.654 where: short stacking energy: -139.429 Base-Backbone interact. energy: 1.280 local terms energy: -129.163028 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.525 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -530.562816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.562816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519670 (E_RNA) where: Base-Base interactions energy: -390.763 where: short stacking energy: -154.143 Base-Backbone interact. energy: -0.013 local terms energy: -142.500523 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -48.700 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -467.851023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.851023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.711069 (E_RNA) where: Base-Base interactions energy: -346.697 where: short stacking energy: -130.438 Base-Backbone interact. energy: -0.104 local terms energy: -124.910017 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -32.404 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -455.117239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.117239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.951420 (E_RNA) where: Base-Base interactions energy: -339.294 where: short stacking energy: -126.722 Base-Backbone interact. energy: 0.307 local terms energy: -118.210447 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -425.412051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.412051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.790932 (E_RNA) where: Base-Base interactions energy: -303.093 where: short stacking energy: -122.691 Base-Backbone interact. energy: -0.770 local terms energy: -126.927764 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 5.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -576.163202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.163202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.395790 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -163.746 Base-Backbone interact. energy: -0.001 local terms energy: -162.542141 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -560.200603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.200603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.440881 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.633 local terms energy: -156.440464 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -47.415 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -573.789831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.789831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.251281 (E_RNA) where: Base-Base interactions energy: -415.866 where: short stacking energy: -169.990 Base-Backbone interact. energy: -0.009 local terms energy: -158.376595 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -527.500329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.500329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.265370 (E_RNA) where: Base-Base interactions energy: -387.474 where: short stacking energy: -149.689 Base-Backbone interact. energy: 2.056 local terms energy: -145.583219 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.736 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -519.900460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.900460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.080374 (E_RNA) where: Base-Base interactions energy: -377.922 where: short stacking energy: -133.990 Base-Backbone interact. energy: 0.542 local terms energy: -143.474432 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -22.493 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -538.721796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.721796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.874042 (E_RNA) where: Base-Base interactions energy: -392.690 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.005 local terms energy: -148.586220 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -32.651 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -45.906 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.407 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -488.213769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.213769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.350001 (E_RNA) where: Base-Base interactions energy: -359.778 where: short stacking energy: -130.758 Base-Backbone interact. energy: -0.480 local terms energy: -130.422123 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -476.405924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.405924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.695751 (E_RNA) where: Base-Base interactions energy: -352.121 where: short stacking energy: -133.868 Base-Backbone interact. energy: 0.119 local terms energy: -127.693957 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -37.843 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -465.495127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.495127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.589988 (E_RNA) where: Base-Base interactions energy: -347.468 where: short stacking energy: -130.917 Base-Backbone interact. energy: -0.668 local terms energy: -121.453531 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 4.095 (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: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -430.368900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.368900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.864638 (E_RNA) where: Base-Base interactions energy: -315.900 where: short stacking energy: -112.293 Base-Backbone interact. energy: -0.332 local terms energy: -116.631831 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 2.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -582.037800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.037800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.275339 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -170.460 Base-Backbone interact. energy: -0.001 local terms energy: -163.285388 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -572.444325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.444325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.029191 (E_RNA) where: Base-Base interactions energy: -412.243 where: short stacking energy: -161.799 Base-Backbone interact. energy: -0.327 local terms energy: -160.459073 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -48.484 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: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -578.259861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.259861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286192 (E_RNA) where: Base-Base interactions energy: -408.321 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.003 local terms energy: -169.961473 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -52.127 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -524.405527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.405527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.173203 (E_RNA) where: Base-Base interactions energy: -371.078 where: short stacking energy: -132.878 Base-Backbone interact. energy: -0.541 local terms energy: -153.553578 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -32.655 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -27.261 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -545.605722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.605722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814861 (E_RNA) where: Base-Base interactions energy: -396.754 where: short stacking energy: -151.723 Base-Backbone interact. energy: -0.136 local terms energy: -148.925036 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -507.873211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.873211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.691894 (E_RNA) where: Base-Base interactions energy: -373.139 where: short stacking energy: -142.797 Base-Backbone interact. energy: -0.705 local terms energy: -135.653792 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -38.545 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -494.067685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.067685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.389423 (E_RNA) where: Base-Base interactions energy: -366.003 where: short stacking energy: -135.900 Base-Backbone interact. energy: 1.099 local terms energy: -129.591171 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -27.290 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -490.983880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.983880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.836611 (E_RNA) where: Base-Base interactions energy: -364.787 where: short stacking energy: -132.632 Base-Backbone interact. energy: 0.974 local terms energy: -128.023271 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -30.632 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: 9, replica: 3 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -477.125536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.125536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.892652 (E_RNA) where: Base-Base interactions energy: -347.283 where: short stacking energy: -121.002 Base-Backbone interact. energy: 0.571 local terms energy: -132.180243 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -23.400 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -402.456976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.456976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.359105 (E_RNA) where: Base-Base interactions energy: -294.652 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.696 local terms energy: -112.011108 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -28.066 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -579.621172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.621172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.092828 (E_RNA) where: Base-Base interactions energy: -418.884 where: short stacking energy: -164.985 Base-Backbone interact. energy: -0.002 local terms energy: -161.206449 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -575.399299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884691 (E_RNA) where: Base-Base interactions energy: -409.707 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.001 local terms energy: -166.177093 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -35.176 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -47.772 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: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -569.933679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.933679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.397257 (E_RNA) where: Base-Base interactions energy: -418.799 where: short stacking energy: -170.373 Base-Backbone interact. energy: -0.012 local terms energy: -151.585918 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -35.921 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -543.771208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.771208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.029577 (E_RNA) where: Base-Base interactions energy: -387.085 where: short stacking energy: -150.253 Base-Backbone interact. energy: -0.180 local terms energy: -156.764680 where: bonds (distance) C4'-P energy: -29.597 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -505.828989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.828989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.609706 (E_RNA) where: Base-Base interactions energy: -385.322 where: short stacking energy: -141.026 Base-Backbone interact. energy: -0.517 local terms energy: -120.770876 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -36.819 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -486.750475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.750475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.674025 (E_RNA) where: Base-Base interactions energy: -361.098 where: short stacking energy: -146.094 Base-Backbone interact. energy: -0.335 local terms energy: -130.763262 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 4.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -514.957600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.957600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.499092 (E_RNA) where: Base-Base interactions energy: -376.030 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.357 local terms energy: -141.923766 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 2.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -471.912873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.912873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.774090 (E_RNA) where: Base-Base interactions energy: -362.191 where: short stacking energy: -136.255 Base-Backbone interact. energy: 2.098 local terms energy: -115.681436 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -33.199 Dist. restrs. and SS energy: 3.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -480.671854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.671854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.976930 (E_RNA) where: Base-Base interactions energy: -362.518 where: short stacking energy: -136.874 Base-Backbone interact. energy: 4.957 local terms energy: -124.416496 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -421.774279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.774279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.145145 (E_RNA) where: Base-Base interactions energy: -308.414 where: short stacking energy: -114.740 Base-Backbone interact. energy: -1.042 local terms energy: -115.699535 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 3.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -580.309963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.309963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.613571 (E_RNA) where: Base-Base interactions energy: -417.801 where: short stacking energy: -170.816 Base-Backbone interact. energy: -0.004 local terms energy: -162.808255 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -34.449 flat angles P-C4'-P energy: -25.169 tors. eta vs tors. theta energy: -49.920 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: 174 Temperature: 0.950000 Total energy: -565.272865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.272865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.514751 (E_RNA) where: Base-Base interactions energy: -401.972 where: short stacking energy: -160.223 Base-Backbone interact. energy: -0.003 local terms energy: -163.539859 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.188 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -561.168311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.168311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.434200 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -161.765 Base-Backbone interact. energy: -0.001 local terms energy: -149.358051 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -46.747 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -543.339555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.339555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.884801 (E_RNA) where: Base-Base interactions energy: -395.932 where: short stacking energy: -151.548 Base-Backbone interact. energy: -0.027 local terms energy: -147.926291 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -30.998 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -45.657 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -512.792933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.792933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.614982 (E_RNA) where: Base-Base interactions energy: -372.697 where: short stacking energy: -136.755 Base-Backbone interact. energy: 3.482 local terms energy: -144.399954 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -476.577615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.577615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.777094 (E_RNA) where: Base-Base interactions energy: -344.871 where: short stacking energy: -123.388 Base-Backbone interact. energy: -1.484 local terms energy: -131.422248 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -34.031 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -486.538245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.538245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.774458 (E_RNA) where: Base-Base interactions energy: -340.775 where: short stacking energy: -128.860 Base-Backbone interact. energy: -0.074 local terms energy: -147.222363 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -499.276159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.276159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.088469 (E_RNA) where: Base-Base interactions energy: -352.920 where: short stacking energy: -134.841 Base-Backbone interact. energy: -1.609 local terms energy: -145.559805 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -474.353402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.562252 (E_RNA) where: Base-Base interactions energy: -350.946 where: short stacking energy: -126.373 Base-Backbone interact. energy: 0.037 local terms energy: -124.653249 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -29.931 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: 10, replica: 9 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -416.471629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.471629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.586595 (E_RNA) where: Base-Base interactions energy: -315.964 where: short stacking energy: -117.665 Base-Backbone interact. energy: 0.511 local terms energy: -102.133735 where: bonds (distance) C4'-P energy: -14.462 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -29.751 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: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -572.440937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.769281 (E_RNA) where: Base-Base interactions energy: -410.743 where: short stacking energy: -158.716 Base-Backbone interact. energy: 0.123 local terms energy: -162.148564 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -580.911265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.911265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.096246 (E_RNA) where: Base-Base interactions energy: -409.615 where: short stacking energy: -160.146 Base-Backbone interact. energy: -0.240 local terms energy: -171.698036 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -32.480 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -26.135 tors. eta vs tors. theta energy: -51.845 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -553.377739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.377739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.211470 (E_RNA) where: Base-Base interactions energy: -401.852 where: short stacking energy: -150.817 Base-Backbone interact. energy: -0.007 local terms energy: -152.352471 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -563.332830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.332830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.655689 (E_RNA) where: Base-Base interactions energy: -403.590 where: short stacking energy: -163.392 Base-Backbone interact. energy: -0.487 local terms energy: -159.578765 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -504.976208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.976208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.272492 (E_RNA) where: Base-Base interactions energy: -360.580 where: short stacking energy: -131.988 Base-Backbone interact. energy: 1.470 local terms energy: -147.549628 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 1.296 (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: 175 Temperature: 1.150000 Total energy: -493.471384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.471384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.166225 (E_RNA) where: Base-Base interactions energy: -360.261 where: short stacking energy: -131.061 Base-Backbone interact. energy: 0.687 local terms energy: -136.591879 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -37.042 Dist. restrs. and SS energy: 2.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -480.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.911291 (E_RNA) where: Base-Base interactions energy: -354.396 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.015 local terms energy: -127.500592 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -33.538 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: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -475.762992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.762992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.705683 (E_RNA) where: Base-Base interactions energy: -354.022 where: short stacking energy: -131.655 Base-Backbone interact. energy: 1.634 local terms energy: -124.318212 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -30.364 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -466.380163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.380163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.908132 (E_RNA) where: Base-Base interactions energy: -344.668 where: short stacking energy: -133.750 Base-Backbone interact. energy: -3.212 local terms energy: -120.027669 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -35.690 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: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -426.479240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.479240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.377184 (E_RNA) where: Base-Base interactions energy: -308.509 where: short stacking energy: -109.092 Base-Backbone interact. energy: 1.767 local terms energy: -123.635721 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 3.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -583.320574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.320574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.593626 (E_RNA) where: Base-Base interactions energy: -415.968 where: short stacking energy: -165.550 Base-Backbone interact. energy: -0.239 local terms energy: -167.387078 where: bonds (distance) C4'-P energy: -30.225 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -575.931700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.931700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.057559 (E_RNA) where: Base-Base interactions energy: -410.336 where: short stacking energy: -160.144 Base-Backbone interact. energy: -0.002 local terms energy: -165.720068 where: bonds (distance) C4'-P energy: -30.905 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.690 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: 6 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -562.834612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.834612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.086377 (E_RNA) where: Base-Base interactions energy: -402.925 where: short stacking energy: -156.850 Base-Backbone interact. energy: -0.126 local terms energy: -160.035421 where: bonds (distance) C4'-P energy: -29.517 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -556.133820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.133820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456297 (E_RNA) where: Base-Base interactions energy: -395.963 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.001 local terms energy: -160.491985 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -45.656 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -506.886522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.886522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.599843 (E_RNA) where: Base-Base interactions energy: -375.374 where: short stacking energy: -134.172 Base-Backbone interact. energy: -0.619 local terms energy: -132.606898 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -508.634166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.634166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.218967 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -140.376 Base-Backbone interact. energy: 2.562 local terms energy: -134.458563 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -35.292 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: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -478.897259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.897259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.671345 (E_RNA) where: Base-Base interactions energy: -357.295 where: short stacking energy: -133.635 Base-Backbone interact. energy: -0.237 local terms energy: -125.139262 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -36.198 Dist. restrs. and SS energy: 3.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -478.315702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.315702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.121734 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -125.837 Base-Backbone interact. energy: -0.454 local terms energy: -121.548564 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -35.712 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: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -466.001173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.001173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.040255 (E_RNA) where: Base-Base interactions energy: -344.382 where: short stacking energy: -128.589 Base-Backbone interact. energy: -2.842 local terms energy: -122.018219 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 3.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -433.229764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.229764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.089374 (E_RNA) where: Base-Base interactions energy: -310.761 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.287 local terms energy: -124.041531 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -33.561 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: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -576.021030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.137996 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -163.429 Base-Backbone interact. energy: -0.042 local terms energy: -165.688997 where: bonds (distance) C4'-P energy: -27.418 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -589.458339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.458339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.648512 (E_RNA) where: Base-Base interactions energy: -415.154 where: short stacking energy: -165.128 Base-Backbone interact. energy: -0.124 local terms energy: -174.370324 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -31.593 flat angles C4'-P-C4' energy: -33.642 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -49.965 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -562.054104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.054104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.392671 (E_RNA) where: Base-Base interactions energy: -400.513 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.008 local terms energy: -161.871970 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -45.247 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -550.026686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.026686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.571787 (E_RNA) where: Base-Base interactions energy: -401.601 where: short stacking energy: -154.978 Base-Backbone interact. energy: -0.006 local terms energy: -148.964743 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -48.967 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -494.922110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.922110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.781902 (E_RNA) where: Base-Base interactions energy: -360.225 where: short stacking energy: -138.991 Base-Backbone interact. energy: 2.259 local terms energy: -141.799618 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -39.756 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -498.074449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.074449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.317062 (E_RNA) where: Base-Base interactions energy: -363.722 where: short stacking energy: -135.785 Base-Backbone interact. energy: 2.481 local terms energy: -138.075980 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -502.295528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.295528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.498905 (E_RNA) where: Base-Base interactions energy: -364.677 where: short stacking energy: -141.841 Base-Backbone interact. energy: 0.238 local terms energy: -139.059776 where: bonds (distance) C4'-P energy: -16.999 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -478.774847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.774847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.254203 (E_RNA) where: Base-Base interactions energy: -351.908 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.445 local terms energy: -130.197495 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 1.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -454.172092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.172092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.998123 (E_RNA) where: Base-Base interactions energy: -338.869 where: short stacking energy: -131.074 Base-Backbone interact. energy: -0.880 local terms energy: -118.249191 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 3.826 (S_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: 177 Temperature: 1.350000 Total energy: -434.784778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.784778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.120160 (E_RNA) where: Base-Base interactions energy: -324.264 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.568 local terms energy: -111.287764 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -34.112 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: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -582.219444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.219444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.520167 (E_RNA) where: Base-Base interactions energy: -420.711 where: short stacking energy: -167.744 Base-Backbone interact. energy: -0.127 local terms energy: -161.682734 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -53.106 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -574.512444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.512444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.616558 (E_RNA) where: Base-Base interactions energy: -418.595 where: short stacking energy: -168.571 Base-Backbone interact. energy: -0.002 local terms energy: -156.019432 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -558.029504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.029504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.758355 (E_RNA) where: Base-Base interactions energy: -399.784 where: short stacking energy: -157.942 Base-Backbone interact. energy: -0.048 local terms energy: -158.926582 where: bonds (distance) C4'-P energy: -29.236 bonds (distance) P-C4' energy: -25.003 flat angles C4'-P-C4' energy: -34.848 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.574 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -560.256558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.256558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.521333 (E_RNA) where: Base-Base interactions energy: -406.666 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.001 local terms energy: -153.854800 where: bonds (distance) C4'-P energy: -18.718 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.473 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: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -506.796610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.365525 (E_RNA) where: Base-Base interactions energy: -378.167 where: short stacking energy: -137.052 Base-Backbone interact. energy: 5.429 local terms energy: -135.627138 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -32.730 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -499.200869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.200869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.399024 (E_RNA) where: Base-Base interactions energy: -377.548 where: short stacking energy: -144.253 Base-Backbone interact. energy: -1.251 local terms energy: -123.810661 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -9.009 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 3.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -494.743924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.743924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.439100 (E_RNA) where: Base-Base interactions energy: -369.335 where: short stacking energy: -143.160 Base-Backbone interact. energy: -0.349 local terms energy: -126.754507 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -36.704 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -459.988772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.988772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.643841 (E_RNA) where: Base-Base interactions energy: -335.117 where: short stacking energy: -121.709 Base-Backbone interact. energy: 1.593 local terms energy: -128.690447 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -455.010443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.010443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.491410 (E_RNA) where: Base-Base interactions energy: -340.642 where: short stacking energy: -122.315 Base-Backbone interact. energy: 3.177 local terms energy: -122.025994 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -458.332870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.332870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.366977 (E_RNA) where: Base-Base interactions energy: -353.160 where: short stacking energy: -136.089 Base-Backbone interact. energy: -1.267 local terms energy: -104.940803 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -15.245 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -32.595 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: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -585.589403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.589403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.676929 (E_RNA) where: Base-Base interactions energy: -417.443 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.001 local terms energy: -168.233260 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -47.552 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: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -564.783813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.783813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.891849 (E_RNA) where: Base-Base interactions energy: -408.849 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.036 local terms energy: -156.017478 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -560.562583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.562583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.711237 (E_RNA) where: Base-Base interactions energy: -402.039 where: short stacking energy: -156.549 Base-Backbone interact. energy: 0.632 local terms energy: -159.489821 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -46.658 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -553.187377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.187377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.352269 (E_RNA) where: Base-Base interactions energy: -400.655 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.281 local terms energy: -152.416045 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -496.523335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.523335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.975353 (E_RNA) where: Base-Base interactions energy: -361.744 where: short stacking energy: -130.651 Base-Backbone interact. energy: 1.097 local terms energy: -138.329075 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -512.114756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.114756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.624364 (E_RNA) where: Base-Base interactions energy: -374.267 where: short stacking energy: -140.507 Base-Backbone interact. energy: -0.597 local terms energy: -137.760839 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -469.492412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.492412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081907 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -131.058 Base-Backbone interact. energy: -2.746 local terms energy: -119.826321 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -30.859 Dist. restrs. and SS energy: 6.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -454.797513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.797513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.023352 (E_RNA) where: Base-Base interactions energy: -325.919 where: short stacking energy: -121.980 Base-Backbone interact. energy: -0.948 local terms energy: -130.157037 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -470.511776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.511776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.234348 (E_RNA) where: Base-Base interactions energy: -355.580 where: short stacking energy: -124.347 Base-Backbone interact. energy: 2.799 local terms energy: -118.453261 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -459.469988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.469988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.549935 (E_RNA) where: Base-Base interactions energy: -344.910 where: short stacking energy: -130.332 Base-Backbone interact. energy: 2.036 local terms energy: -118.675817 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -34.651 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: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -584.175851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.175851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.218136 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -167.247 Base-Backbone interact. energy: -0.325 local terms energy: -163.648140 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -50.338 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: 180 Temperature: 0.950000 Total energy: -569.410622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.410622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.608336 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -157.195 Base-Backbone interact. energy: -0.006 local terms energy: -164.747316 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -32.131 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -49.147 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: 6 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -566.092538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.092538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.487725 (E_RNA) where: Base-Base interactions energy: -406.061 where: short stacking energy: -153.784 Base-Backbone interact. energy: 0.680 local terms energy: -161.107057 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -48.546 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -543.770623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.770623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.369304 (E_RNA) where: Base-Base interactions energy: -394.813 where: short stacking energy: -161.587 Base-Backbone interact. energy: -0.528 local terms energy: -149.028564 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -524.160889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.160889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.730150 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -142.025 Base-Backbone interact. energy: -0.435 local terms energy: -143.845909 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -29.606 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -42.064 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -484.686845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.686845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.516769 (E_RNA) where: Base-Base interactions energy: -350.123 where: short stacking energy: -133.951 Base-Backbone interact. energy: -0.299 local terms energy: -137.094339 where: bonds (distance) C4'-P energy: -29.761 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -474.970574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.970574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.671690 (E_RNA) where: Base-Base interactions energy: -346.948 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.030 local terms energy: -130.386083 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -446.430651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.430651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.633107 (E_RNA) where: Base-Base interactions energy: -330.063 where: short stacking energy: -129.816 Base-Backbone interact. energy: 3.064 local terms energy: -123.792664 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -471.760141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.760141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.415134 (E_RNA) where: Base-Base interactions energy: -356.185 where: short stacking energy: -131.756 Base-Backbone interact. energy: -1.398 local terms energy: -114.832914 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -31.022 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: 10, replica: 3 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -436.748918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.748918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.895202 (E_RNA) where: Base-Base interactions energy: -320.153 where: short stacking energy: -115.964 Base-Backbone interact. energy: -0.128 local terms energy: -117.614000 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -579.038140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.038140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.239505 (E_RNA) where: Base-Base interactions energy: -413.368 where: short stacking energy: -165.315 Base-Backbone interact. energy: -0.002 local terms energy: -165.869924 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -50.148 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: 6 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -575.447652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.447652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.533566 (E_RNA) where: Base-Base interactions energy: -416.736 where: short stacking energy: -155.990 Base-Backbone interact. energy: -0.006 local terms energy: -159.014178 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -30.595 flat angles P-C4'-P energy: -27.811 tors. eta vs tors. theta energy: -45.720 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -556.552533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.552533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.071157 (E_RNA) where: Base-Base interactions energy: -394.405 where: short stacking energy: -153.584 Base-Backbone interact. energy: -0.001 local terms energy: -162.665328 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -49.159 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: 4, replica: 8 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -537.649300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.649300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.887836 (E_RNA) where: Base-Base interactions energy: -394.478 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.112 local terms energy: -143.298351 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -46.873 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -504.335925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.335925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.333867 (E_RNA) where: Base-Base interactions energy: -370.483 where: short stacking energy: -131.478 Base-Backbone interact. energy: -0.498 local terms energy: -134.353457 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -487.105912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.105912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.733221 (E_RNA) where: Base-Base interactions energy: -351.639 where: short stacking energy: -139.987 Base-Backbone interact. energy: 2.180 local terms energy: -143.169207 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -38.289 Dist. restrs. and SS energy: 3.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -498.079645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.079645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611735 (E_RNA) where: Base-Base interactions energy: -371.143 where: short stacking energy: -142.260 Base-Backbone interact. energy: -2.007 local terms energy: -126.461722 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -20.324 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -461.922078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.922078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.863837 (E_RNA) where: Base-Base interactions energy: -337.157 where: short stacking energy: -129.063 Base-Backbone interact. energy: 1.392 local terms energy: -127.098652 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -30.377 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -444.444688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.444688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.195119 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.801 local terms energy: -113.707981 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 2.750 (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: 3 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -459.863258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.863258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.083574 (E_RNA) where: Base-Base interactions energy: -344.589 where: short stacking energy: -124.208 Base-Backbone interact. energy: -0.297 local terms energy: -115.198292 where: bonds (distance) C4'-P energy: -12.131 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -574.388810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.388810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.624292 (E_RNA) where: Base-Base interactions energy: -407.648 where: short stacking energy: -162.713 Base-Backbone interact. energy: 0.485 local terms energy: -167.461658 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -35.237 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -583.604613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.176412 (E_RNA) where: Base-Base interactions energy: -424.281 where: short stacking energy: -171.541 Base-Backbone interact. energy: -0.003 local terms energy: -159.891953 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -27.354 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -559.032300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.032300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.223961 (E_RNA) where: Base-Base interactions energy: -409.902 where: short stacking energy: -161.271 Base-Backbone interact. energy: -0.279 local terms energy: -149.042752 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -34.083 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -47.575 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -562.946153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117817 (E_RNA) where: Base-Base interactions energy: -401.552 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.411 local terms energy: -161.154791 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -514.882140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.882140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.356741 (E_RNA) where: Base-Base interactions energy: -371.393 where: short stacking energy: -132.686 Base-Backbone interact. energy: -0.170 local terms energy: -143.952357 where: bonds (distance) C4'-P energy: -30.305 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -36.628 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -464.213185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.213185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.456406 (E_RNA) where: Base-Base interactions energy: -341.425 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.344 local terms energy: -126.826856 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -33.698 Dist. restrs. and SS energy: 2.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -484.331149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.331149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.832105 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -132.820 Base-Backbone interact. energy: -0.074 local terms energy: -138.225388 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -35.025 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -458.802220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.802220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.186487 (E_RNA) where: Base-Base interactions energy: -338.900 where: short stacking energy: -130.999 Base-Backbone interact. energy: 0.462 local terms energy: -123.748307 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -32.087 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -487.347916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.347916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.518466 (E_RNA) where: Base-Base interactions energy: -368.410 where: short stacking energy: -140.455 Base-Backbone interact. energy: -0.503 local terms energy: -118.606381 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -34.983 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -447.664606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.664606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.089354 (E_RNA) where: Base-Base interactions energy: -331.203 where: short stacking energy: -116.085 Base-Backbone interact. energy: -0.852 local terms energy: -118.034276 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -30.610 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: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -571.434525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.434525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597486 (E_RNA) where: Base-Base interactions energy: -410.207 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.056 local terms energy: -161.334340 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -51.057 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: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -574.799358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.799358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.963836 (E_RNA) where: Base-Base interactions energy: -411.478 where: short stacking energy: -161.281 Base-Backbone interact. energy: -0.125 local terms energy: -163.360731 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -30.550 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -48.371 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -562.000639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.000639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.363795 (E_RNA) where: Base-Base interactions energy: -394.356 where: short stacking energy: -160.063 Base-Backbone interact. energy: -0.005 local terms energy: -168.002671 where: bonds (distance) C4'-P energy: -29.443 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -48.114 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: 183 Temperature: 1.050000 Total energy: -556.990670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.990670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.486583 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -157.711 Base-Backbone interact. energy: -0.002 local terms energy: -150.319750 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -48.704 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: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -511.119740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.625871 (E_RNA) where: Base-Base interactions energy: -367.901 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.762 local terms energy: -142.962765 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -511.954022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.954022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.246808 (E_RNA) where: Base-Base interactions energy: -367.802 where: short stacking energy: -128.995 Base-Backbone interact. energy: -1.507 local terms energy: -142.937916 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.290 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -498.905728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.326505 (E_RNA) where: Base-Base interactions energy: -362.671 where: short stacking energy: -134.574 Base-Backbone interact. energy: -0.754 local terms energy: -135.935200 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -467.905563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.905563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.570947 (E_RNA) where: Base-Base interactions energy: -348.456 where: short stacking energy: -124.533 Base-Backbone interact. energy: -2.042 local terms energy: -122.073277 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -30.324 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: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -429.277582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.277582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.170119 (E_RNA) where: Base-Base interactions energy: -312.934 where: short stacking energy: -113.121 Base-Backbone interact. energy: 1.053 local terms energy: -120.380297 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -439.356725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.356725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.161225 (E_RNA) where: Base-Base interactions energy: -332.364 where: short stacking energy: -117.148 Base-Backbone interact. energy: -0.581 local terms energy: -107.215797 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -15.407 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -582.131499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.131499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.216582 (E_RNA) where: Base-Base interactions energy: -416.842 where: short stacking energy: -169.965 Base-Backbone interact. energy: -0.001 local terms energy: -165.373024 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -53.047 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: 10 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -568.629722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.629722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.794350 (E_RNA) where: Base-Base interactions energy: -406.528 where: short stacking energy: -163.356 Base-Backbone interact. energy: -0.033 local terms energy: -162.233194 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -48.050 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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -555.400348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.400348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.531739 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.010 local terms energy: -144.737041 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -28.608 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -43.891 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: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -564.136023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.421125 (E_RNA) where: Base-Base interactions energy: -406.390 where: short stacking energy: -166.966 Base-Backbone interact. energy: -0.001 local terms energy: -158.030005 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: -52.545 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -513.175958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.175958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.637300 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -143.566 Base-Backbone interact. energy: -1.248 local terms energy: -142.424782 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.609 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -496.195799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.195799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.548453 (E_RNA) where: Base-Base interactions energy: -365.038 where: short stacking energy: -140.327 Base-Backbone interact. energy: 1.002 local terms energy: -133.511898 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 1.353 (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: 184 Temperature: 1.200000 Total energy: -497.787984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.787984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.300399 (E_RNA) where: Base-Base interactions energy: -361.727 where: short stacking energy: -134.826 Base-Backbone interact. energy: 0.143 local terms energy: -136.716751 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.995 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: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -472.217673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.217673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.785567 (E_RNA) where: Base-Base interactions energy: -348.959 where: short stacking energy: -125.572 Base-Backbone interact. energy: 0.922 local terms energy: -126.802832 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -29.998 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.055 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -467.158357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.158357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.443920 (E_RNA) where: Base-Base interactions energy: -342.665 where: short stacking energy: -123.770 Base-Backbone interact. energy: 1.256 local terms energy: -127.697786 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -20.361 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -434.998466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.998466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.135002 (E_RNA) where: Base-Base interactions energy: -307.334 where: short stacking energy: -118.491 Base-Backbone interact. energy: 2.650 local terms energy: -136.450908 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.834 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 6.137 (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: 185 Temperature: 0.900000 Total energy: -581.734933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.734933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.994584 (E_RNA) where: Base-Base interactions energy: -412.648 where: short stacking energy: -164.326 Base-Backbone interact. energy: -0.387 local terms energy: -168.959615 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -567.182007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.182007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.514231 (E_RNA) where: Base-Base interactions energy: -412.163 where: short stacking energy: -164.470 Base-Backbone interact. energy: -0.016 local terms energy: -155.335298 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -47.141 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: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -564.909034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.994037 (E_RNA) where: Base-Base interactions energy: -414.362 where: short stacking energy: -165.784 Base-Backbone interact. energy: 0.327 local terms energy: -151.198635 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.085 (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: 185 Temperature: 1.050000 Total energy: -558.850382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.850382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.260878 (E_RNA) where: Base-Base interactions energy: -404.227 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.241 local terms energy: -154.792910 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -49.109 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: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -501.659933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.659933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.263816 (E_RNA) where: Base-Base interactions energy: -360.168 where: short stacking energy: -132.975 Base-Backbone interact. energy: -0.517 local terms energy: -141.578962 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -38.341 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: 3 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -505.731215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.731215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.115095 (E_RNA) where: Base-Base interactions energy: -367.890 where: short stacking energy: -130.495 Base-Backbone interact. energy: 1.755 local terms energy: -139.980152 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -38.114 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: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -506.136277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.136277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.780607 (E_RNA) where: Base-Base interactions energy: -376.647 where: short stacking energy: -139.093 Base-Backbone interact. energy: -1.120 local terms energy: -129.013511 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -39.739 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -470.006868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.006868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.469727 (E_RNA) where: Base-Base interactions energy: -351.663 where: short stacking energy: -128.609 Base-Backbone interact. energy: -0.003 local terms energy: -118.818112 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -27.208 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -431.175740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.175740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.799848 (E_RNA) where: Base-Base interactions energy: -325.273 where: short stacking energy: -119.773 Base-Backbone interact. energy: -0.103 local terms energy: -121.073483 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 7.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.649 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -435.489538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.489538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.406731 (E_RNA) where: Base-Base interactions energy: -329.516 where: short stacking energy: -126.985 Base-Backbone interact. energy: 1.080 local terms energy: -109.970583 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 2.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -576.413120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.413120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.420700 (E_RNA) where: Base-Base interactions energy: -406.877 where: short stacking energy: -165.639 Base-Backbone interact. energy: -0.047 local terms energy: -171.241931 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -24.215 tors. eta vs tors. theta energy: -46.362 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -565.248517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.248517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.297055 (E_RNA) where: Base-Base interactions energy: -409.198 where: short stacking energy: -165.552 Base-Backbone interact. energy: -0.246 local terms energy: -155.852465 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -31.946 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -560.368430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.368430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.838714 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.244 local terms energy: -148.549752 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -19.676 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -561.406904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.406904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714229 (E_RNA) where: Base-Base interactions energy: -400.361 where: short stacking energy: -156.588 Base-Backbone interact. energy: -0.238 local terms energy: -161.883270 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -27.221 tors. eta vs tors. theta energy: -44.568 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -510.397437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.397437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.950177 (E_RNA) where: Base-Base interactions energy: -372.205 where: short stacking energy: -145.765 Base-Backbone interact. energy: -0.329 local terms energy: -139.416983 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -503.137653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.137653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.395251 (E_RNA) where: Base-Base interactions energy: -367.941 where: short stacking energy: -138.450 Base-Backbone interact. energy: 0.707 local terms energy: -137.161845 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.303 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -476.886091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.886091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.079875 (E_RNA) where: Base-Base interactions energy: -351.068 where: short stacking energy: -131.581 Base-Backbone interact. energy: 0.771 local terms energy: -128.397585 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.615 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -487.224836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.224836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.462459 (E_RNA) where: Base-Base interactions energy: -356.526 where: short stacking energy: -125.947 Base-Backbone interact. energy: -0.729 local terms energy: -131.436844 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -32.006 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -451.389605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.389605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.833678 (E_RNA) where: Base-Base interactions energy: -326.968 where: short stacking energy: -119.513 Base-Backbone interact. energy: 2.226 local terms energy: -130.091863 where: bonds (distance) C4'-P energy: -27.669 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -33.505 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: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -443.768718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.768718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.313218 (E_RNA) where: Base-Base interactions energy: -333.863 where: short stacking energy: -122.953 Base-Backbone interact. energy: 1.957 local terms energy: -112.407332 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -16.031 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -32.377 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: 1, replica: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -574.687148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047401 (E_RNA) where: Base-Base interactions energy: -405.906 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.001 local terms energy: -169.330202 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -48.912 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -570.452552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.452552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.604970 (E_RNA) where: Base-Base interactions energy: -413.789 where: short stacking energy: -168.556 Base-Backbone interact. energy: -0.245 local terms energy: -157.598765 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -46.729 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -566.754613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.754613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.972452 (E_RNA) where: Base-Base interactions energy: -416.322 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.148 local terms energy: -150.501908 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -47.748 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -517.841938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.841938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.480291 (E_RNA) where: Base-Base interactions energy: -372.644 where: short stacking energy: -145.001 Base-Backbone interact. energy: 0.348 local terms energy: -147.184258 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -29.067 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -548.873810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.873810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313118 (E_RNA) where: Base-Base interactions energy: -408.432 where: short stacking energy: -163.947 Base-Backbone interact. energy: -0.001 local terms energy: -141.237489 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -47.405 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -493.394556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.890969 (E_RNA) where: Base-Base interactions energy: -367.113 where: short stacking energy: -135.956 Base-Backbone interact. energy: 2.891 local terms energy: -129.669245 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.311 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: 3 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -486.050219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.050219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.328803 (E_RNA) where: Base-Base interactions energy: -357.886 where: short stacking energy: -133.241 Base-Backbone interact. energy: -1.373 local terms energy: -127.070331 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -34.668 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -466.784993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.784993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.193488 (E_RNA) where: Base-Base interactions energy: -342.959 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.348 local terms energy: -124.795527 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -473.969421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.969421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.377411 (E_RNA) where: Base-Base interactions energy: -360.926 where: short stacking energy: -130.082 Base-Backbone interact. energy: 3.330 local terms energy: -117.781719 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -14.329 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -457.472934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.472934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.586663 (E_RNA) where: Base-Base interactions energy: -333.516 where: short stacking energy: -122.949 Base-Backbone interact. energy: 4.457 local terms energy: -133.527911 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -33.427 Dist. restrs. and SS energy: 5.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -570.031100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.031100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.297529 (E_RNA) where: Base-Base interactions energy: -413.768 where: short stacking energy: -163.472 Base-Backbone interact. energy: -0.086 local terms energy: -156.444401 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -32.965 flat angles P-C4'-P energy: -22.860 tors. eta vs tors. theta energy: -46.992 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -571.304633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.304633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.502692 (E_RNA) where: Base-Base interactions energy: -416.768 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.454 local terms energy: -155.196767 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -562.933566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.933566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.230444 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -168.399 Base-Backbone interact. energy: -0.009 local terms energy: -149.494080 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -521.969790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.969790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.346758 (E_RNA) where: Base-Base interactions energy: -379.261 where: short stacking energy: -143.633 Base-Backbone interact. energy: -1.274 local terms energy: -141.811301 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -552.366166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.366166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.477793 (E_RNA) where: Base-Base interactions energy: -404.630 where: short stacking energy: -155.927 Base-Backbone interact. energy: -0.052 local terms energy: -147.795735 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -27.333 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -45.941 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -486.959767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.959767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.410113 (E_RNA) where: Base-Base interactions energy: -342.223 where: short stacking energy: -141.163 Base-Backbone interact. energy: -1.568 local terms energy: -146.619400 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 3.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -448.096455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.096455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.431209 (E_RNA) where: Base-Base interactions energy: -319.885 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.136 local terms energy: -130.409485 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -32.521 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -489.112372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.112372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.301466 (E_RNA) where: Base-Base interactions energy: -349.623 where: short stacking energy: -126.724 Base-Backbone interact. energy: -0.269 local terms energy: -140.433951 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -468.838194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.838194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.498589 (E_RNA) where: Base-Base interactions energy: -341.381 where: short stacking energy: -129.134 Base-Backbone interact. energy: -1.300 local terms energy: -128.818164 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -35.520 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -468.276875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.276875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.176899 (E_RNA) where: Base-Base interactions energy: -346.931 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.104 local terms energy: -122.141944 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -34.354 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: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -576.597173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.597173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.693172 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -162.849 Base-Backbone interact. energy: -0.042 local terms energy: -163.610998 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -25.715 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -579.353142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.353142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.706189 (E_RNA) where: Base-Base interactions energy: -415.839 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.166 local terms energy: -163.701186 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -35.415 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -50.251 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: 189 Temperature: 1.000000 Total energy: -561.271463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.271463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.538564 (E_RNA) where: Base-Base interactions energy: -405.533 where: short stacking energy: -161.975 Base-Backbone interact. energy: -0.044 local terms energy: -155.961567 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -565.000871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.000871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.198322 (E_RNA) where: Base-Base interactions energy: -409.082 where: short stacking energy: -163.575 Base-Backbone interact. energy: -0.170 local terms energy: -155.946777 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -48.873 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -534.839477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.839477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.978435 (E_RNA) where: Base-Base interactions energy: -388.154 where: short stacking energy: -146.887 Base-Backbone interact. energy: 1.910 local terms energy: -149.476947 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -42.109 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -485.503403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.503403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.923748 (E_RNA) where: Base-Base interactions energy: -359.305 where: short stacking energy: -133.710 Base-Backbone interact. energy: 0.439 local terms energy: -128.508683 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -455.827227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.827227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.301470 (E_RNA) where: Base-Base interactions energy: -335.652 where: short stacking energy: -120.593 Base-Backbone interact. energy: -0.126 local terms energy: -120.522993 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -32.665 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -461.595025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.595025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.550864 (E_RNA) where: Base-Base interactions energy: -341.781 where: short stacking energy: -130.782 Base-Backbone interact. energy: 2.196 local terms energy: -124.045979 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -459.795207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.795207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.452864 (E_RNA) where: Base-Base interactions energy: -332.760 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.914 local terms energy: -128.778884 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -36.254 Dist. restrs. and SS energy: 2.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -473.107390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.107390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.859721 (E_RNA) where: Base-Base interactions energy: -342.899 where: short stacking energy: -135.598 Base-Backbone interact. energy: 6.075 local terms energy: -138.035188 where: bonds (distance) C4'-P energy: -23.235 bonds (distance) P-C4' energy: -33.479 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -36.171 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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -582.047173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.047173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.055388 (E_RNA) where: Base-Base interactions energy: -423.393 where: short stacking energy: -170.220 Base-Backbone interact. energy: -0.004 local terms energy: -158.657482 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -575.530880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.530880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.689079 (E_RNA) where: Base-Base interactions energy: -411.519 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.001 local terms energy: -164.169029 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -24.810 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -550.708027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.708027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.297786 (E_RNA) where: Base-Base interactions energy: -403.933 where: short stacking energy: -154.575 Base-Backbone interact. energy: -0.301 local terms energy: -147.063519 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -18.006 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -556.408713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.549495 (E_RNA) where: Base-Base interactions energy: -416.140 where: short stacking energy: -164.647 Base-Backbone interact. energy: -0.219 local terms energy: -140.772226 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -531.784485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.784485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.246390 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -144.714 Base-Backbone interact. energy: 0.443 local terms energy: -142.922918 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -506.902861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.902861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.666122 (E_RNA) where: Base-Base interactions energy: -383.086 where: short stacking energy: -144.037 Base-Backbone interact. energy: 0.482 local terms energy: -125.061790 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -35.390 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -471.607050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.607050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.281926 (E_RNA) where: Base-Base interactions energy: -342.962 where: short stacking energy: -121.216 Base-Backbone interact. energy: -0.887 local terms energy: -128.433268 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -32.957 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -33.720 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: 8, replica: 9 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -430.852835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.852835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.666556 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -113.261 Base-Backbone interact. energy: 2.338 local terms energy: -118.442743 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -31.325 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -470.923976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.923976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.759461 (E_RNA) where: Base-Base interactions energy: -347.749 where: short stacking energy: -136.747 Base-Backbone interact. energy: 1.326 local terms energy: -130.337245 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 5.835 (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: 3 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -471.123644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.123644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.285188 (E_RNA) where: Base-Base interactions energy: -343.601 where: short stacking energy: -121.142 Base-Backbone interact. energy: 2.940 local terms energy: -132.818630 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -23.999 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -586.007845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.007845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.278154 (E_RNA) where: Base-Base interactions energy: -414.326 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.004 local terms energy: -171.948639 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -558.960593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.960593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.358998 (E_RNA) where: Base-Base interactions energy: -405.537 where: short stacking energy: -159.008 Base-Backbone interact. energy: -0.061 local terms energy: -153.761111 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -560.311285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.311285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.744134 (E_RNA) where: Base-Base interactions energy: -419.505 where: short stacking energy: -169.209 Base-Backbone interact. energy: 0.884 local terms energy: -142.123673 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -46.601 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: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -557.864558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.864558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.989600 (E_RNA) where: Base-Base interactions energy: -408.187 where: short stacking energy: -166.211 Base-Backbone interact. energy: -0.125 local terms energy: -149.678216 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -530.793686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.793686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.279228 (E_RNA) where: Base-Base interactions energy: -399.372 where: short stacking energy: -153.740 Base-Backbone interact. energy: 3.001 local terms energy: -134.908073 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -515.291966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.291966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.006250 (E_RNA) where: Base-Base interactions energy: -375.206 where: short stacking energy: -139.027 Base-Backbone interact. energy: -0.038 local terms energy: -140.762722 where: bonds (distance) C4'-P energy: -25.406 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -33.391 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: 7, replica: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -482.417469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.417469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.151236 (E_RNA) where: Base-Base interactions energy: -364.441 where: short stacking energy: -133.891 Base-Backbone interact. energy: 2.497 local terms energy: -122.207536 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -32.121 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: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -493.175523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.175523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.540042 (E_RNA) where: Base-Base interactions energy: -356.822 where: short stacking energy: -131.905 Base-Backbone interact. energy: 1.762 local terms energy: -139.479466 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -39.142 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -446.481928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.481928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.217779 (E_RNA) where: Base-Base interactions energy: -315.591 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.178 local terms energy: -132.448779 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -28.251 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: 10, replica: 3 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -454.817314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.817314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.681086 (E_RNA) where: Base-Base interactions energy: -329.839 where: short stacking energy: -126.692 Base-Backbone interact. energy: -0.458 local terms energy: -126.383638 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -576.966623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.966623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.135924 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -167.441 Base-Backbone interact. energy: -0.293 local terms energy: -158.731577 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -50.268 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: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -571.324929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.324929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.540110 (E_RNA) where: Base-Base interactions energy: -404.613 where: short stacking energy: -157.956 Base-Backbone interact. energy: -0.592 local terms energy: -166.335016 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -49.261 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -572.524547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.524547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.645567 (E_RNA) where: Base-Base interactions energy: -411.133 where: short stacking energy: -165.408 Base-Backbone interact. energy: -0.001 local terms energy: -161.511932 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -49.807 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -553.419567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.419567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626079 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.603 local terms energy: -149.468070 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -48.087 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: 192 Temperature: 1.100000 Total energy: -520.900915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.900915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.349341 (E_RNA) where: Base-Base interactions energy: -373.423 where: short stacking energy: -147.116 Base-Backbone interact. energy: 2.833 local terms energy: -150.758573 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.056 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -506.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.992161 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -136.657 Base-Backbone interact. energy: 0.626 local terms energy: -133.564956 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -38.495 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: 7, replica: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -491.326559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.326559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.269307 (E_RNA) where: Base-Base interactions energy: -352.259 where: short stacking energy: -131.329 Base-Backbone interact. energy: -0.495 local terms energy: -140.514748 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -33.642 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 1.943 (S_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: 192 Temperature: 1.250000 Total energy: -481.189675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.189675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.916952 (E_RNA) where: Base-Base interactions energy: -358.283 where: short stacking energy: -128.775 Base-Backbone interact. energy: 1.346 local terms energy: -124.979837 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -21.256 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -31.963 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -480.330844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.330844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.675142 (E_RNA) where: Base-Base interactions energy: -353.493 where: short stacking energy: -136.050 Base-Backbone interact. energy: 0.592 local terms energy: -129.773640 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -41.260 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -419.162994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.162994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.902909 (E_RNA) where: Base-Base interactions energy: -311.491 where: short stacking energy: -124.167 Base-Backbone interact. energy: 0.870 local terms energy: -111.407841 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -31.681 Dist. restrs. and SS energy: 2.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -572.070685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.070685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.369013 (E_RNA) where: Base-Base interactions energy: -409.791 where: short stacking energy: -164.554 Base-Backbone interact. energy: -0.245 local terms energy: -162.333137 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -49.296 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -563.966020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.966020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.331668 (E_RNA) where: Base-Base interactions energy: -417.892 where: short stacking energy: -164.075 Base-Backbone interact. energy: -0.024 local terms energy: -146.415369 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -46.844 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: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -570.132587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.132587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.479497 (E_RNA) where: Base-Base interactions energy: -414.423 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.002 local terms energy: -156.055034 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -563.697121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.697121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.908401 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -157.592 Base-Backbone interact. energy: -0.064 local terms energy: -162.532338 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -46.802 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -521.353281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.353281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214915 (E_RNA) where: Base-Base interactions energy: -379.566 where: short stacking energy: -148.405 Base-Backbone interact. energy: 0.423 local terms energy: -143.620370 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -510.681158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.681158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.910411 (E_RNA) where: Base-Base interactions energy: -373.349 where: short stacking energy: -136.781 Base-Backbone interact. energy: 2.738 local terms energy: -140.299257 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -37.452 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: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -503.661504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.661504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.899446 (E_RNA) where: Base-Base interactions energy: -381.528 where: short stacking energy: -143.695 Base-Backbone interact. energy: 1.506 local terms energy: -124.877092 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -33.754 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: 3 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -473.915734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.915734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.162780 (E_RNA) where: Base-Base interactions energy: -350.425 where: short stacking energy: -121.780 Base-Backbone interact. energy: 1.141 local terms energy: -125.878918 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -456.648997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.648997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.945793 (E_RNA) where: Base-Base interactions energy: -349.235 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.309 local terms energy: -110.401620 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -414.038352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.038352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.202200 (E_RNA) where: Base-Base interactions energy: -310.168 where: short stacking energy: -115.056 Base-Backbone interact. energy: 0.779 local terms energy: -107.956158 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 3.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -571.989008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.989008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.252091 (E_RNA) where: Base-Base interactions energy: -413.994 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.681 local terms energy: -157.577178 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -566.048852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.048852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.352942 (E_RNA) where: Base-Base interactions energy: -402.977 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.025 local terms energy: -163.350954 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -35.346 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -47.037 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -568.996861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.996861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261149 (E_RNA) where: Base-Base interactions energy: -411.410 where: short stacking energy: -165.525 Base-Backbone interact. energy: -0.017 local terms energy: -157.833764 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -48.167 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: 6 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -564.942498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.942498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.441727 (E_RNA) where: Base-Base interactions energy: -405.557 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.208 local terms energy: -159.676667 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.308 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: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -517.116803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.116803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086409 (E_RNA) where: Base-Base interactions energy: -382.208 where: short stacking energy: -143.617 Base-Backbone interact. energy: 0.736 local terms energy: -136.849905 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -15.132 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -496.190156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.190156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.704120 (E_RNA) where: Base-Base interactions energy: -369.948 where: short stacking energy: -141.765 Base-Backbone interact. energy: -0.531 local terms energy: -126.225402 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -40.192 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -477.713001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.713001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.010064 (E_RNA) where: Base-Base interactions energy: -344.227 where: short stacking energy: -114.103 Base-Backbone interact. energy: -0.703 local terms energy: -134.079770 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -29.013 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -477.933857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.933857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.291831 (E_RNA) where: Base-Base interactions energy: -351.892 where: short stacking energy: -135.105 Base-Backbone interact. energy: -1.729 local terms energy: -125.670321 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -37.631 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: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -459.299834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.299834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.217589 (E_RNA) where: Base-Base interactions energy: -341.197 where: short stacking energy: -126.474 Base-Backbone interact. energy: -0.458 local terms energy: -118.562613 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -24.172 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -30.675 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -406.046885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.046885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.455231 (E_RNA) where: Base-Base interactions energy: -289.752 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.480 local terms energy: -122.223245 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -33.339 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -577.086274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.086274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.320809 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -161.285 Base-Backbone interact. energy: -0.193 local terms energy: -170.411140 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -32.541 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -566.450591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.450591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.721347 (E_RNA) where: Base-Base interactions energy: -409.749 where: short stacking energy: -160.913 Base-Backbone interact. energy: -0.065 local terms energy: -156.907146 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -22.368 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -570.977054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.977054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034372 (E_RNA) where: Base-Base interactions energy: -410.121 where: short stacking energy: -162.734 Base-Backbone interact. energy: -0.414 local terms energy: -160.498966 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -566.616657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.616657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.723096 (E_RNA) where: Base-Base interactions energy: -407.868 where: short stacking energy: -167.799 Base-Backbone interact. energy: -0.002 local terms energy: -158.853190 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -32.843 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -49.706 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -507.788055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.788055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.271805 (E_RNA) where: Base-Base interactions energy: -372.399 where: short stacking energy: -138.493 Base-Backbone interact. energy: 2.332 local terms energy: -138.204870 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -16.234 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -511.033749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.033749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.150193 (E_RNA) where: Base-Base interactions energy: -377.604 where: short stacking energy: -143.782 Base-Backbone interact. energy: -0.177 local terms energy: -134.368791 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -41.819 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: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -492.009673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.009673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.414522 (E_RNA) where: Base-Base interactions energy: -364.434 where: short stacking energy: -141.876 Base-Backbone interact. energy: 1.533 local terms energy: -130.513339 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -36.233 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -447.894715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.894715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.910610 (E_RNA) where: Base-Base interactions energy: -334.491 where: short stacking energy: -117.862 Base-Backbone interact. energy: 1.047 local terms energy: -118.466816 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -30.666 Dist. restrs. and SS energy: 4.016 (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: 195 Temperature: 1.300000 Total energy: -475.357668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.357668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.296585 (E_RNA) where: Base-Base interactions energy: -342.172 where: short stacking energy: -124.495 Base-Backbone interact. energy: 0.277 local terms energy: -134.401348 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -28.278 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -29.496 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -406.135844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.135844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.983688 (E_RNA) where: Base-Base interactions energy: -289.757 where: short stacking energy: -109.900 Base-Backbone interact. energy: 0.616 local terms energy: -125.457965 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 3.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.615 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -574.349925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.349925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.453356 (E_RNA) where: Base-Base interactions energy: -412.878 where: short stacking energy: -160.838 Base-Backbone interact. energy: 0.050 local terms energy: -161.624422 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -26.984 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -577.528966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.528966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.718241 (E_RNA) where: Base-Base interactions energy: -417.543 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.156 local terms energy: -160.018951 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -49.320 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: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -564.581487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.581487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.105202 (E_RNA) where: Base-Base interactions energy: -393.616 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.291 local terms energy: -171.198210 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.698 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: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -554.536677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.536677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706590 (E_RNA) where: Base-Base interactions energy: -398.764 where: short stacking energy: -156.952 Base-Backbone interact. energy: -0.587 local terms energy: -155.354892 where: bonds (distance) C4'-P energy: -26.919 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -48.072 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -516.625320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.625320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.851756 (E_RNA) where: Base-Base interactions energy: -378.521 where: short stacking energy: -138.213 Base-Backbone interact. energy: -0.344 local terms energy: -137.987446 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -34.773 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -510.395293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.395293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.849555 (E_RNA) where: Base-Base interactions energy: -371.580 where: short stacking energy: -146.939 Base-Backbone interact. energy: 0.101 local terms energy: -140.370469 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -32.384 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 1.454 (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: 1 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -515.709012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.709012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442553 (E_RNA) where: Base-Base interactions energy: -370.161 where: short stacking energy: -137.756 Base-Backbone interact. energy: 1.199 local terms energy: -147.698986 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -472.055834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.055834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.983420 (E_RNA) where: Base-Base interactions energy: -347.870 where: short stacking energy: -133.955 Base-Backbone interact. energy: -0.212 local terms energy: -126.901880 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 2.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -460.760184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.760184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.788811 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -120.147 Base-Backbone interact. energy: 1.748 local terms energy: -133.674634 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -36.784 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: 196 Temperature: 1.350000 Total energy: -463.300027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.300027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.546126 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -134.034 Base-Backbone interact. energy: 0.022 local terms energy: -117.376754 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -34.773 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: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -569.372362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.446920 (E_RNA) where: Base-Base interactions energy: -400.990 where: short stacking energy: -152.226 Base-Backbone interact. energy: -0.070 local terms energy: -168.819509 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -561.930396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.930396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.300082 (E_RNA) where: Base-Base interactions energy: -404.863 where: short stacking energy: -160.454 Base-Backbone interact. energy: -0.003 local terms energy: -158.329879 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -47.287 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -568.411414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.411414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.574094 (E_RNA) where: Base-Base interactions energy: -413.237 where: short stacking energy: -167.578 Base-Backbone interact. energy: -0.004 local terms energy: -155.333650 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -547.529149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.529149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.809420 (E_RNA) where: Base-Base interactions energy: -400.527 where: short stacking energy: -157.385 Base-Backbone interact. energy: -0.043 local terms energy: -147.239400 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -29.502 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -45.858 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -510.921461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.921461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.658763 (E_RNA) where: Base-Base interactions energy: -372.990 where: short stacking energy: -134.364 Base-Backbone interact. energy: 0.540 local terms energy: -139.264868 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -512.323422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.323422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.574844 (E_RNA) where: Base-Base interactions energy: -373.046 where: short stacking energy: -144.288 Base-Backbone interact. energy: -1.293 local terms energy: -139.235319 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -36.341 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -497.557167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.557167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.233794 (E_RNA) where: Base-Base interactions energy: -372.733 where: short stacking energy: -134.210 Base-Backbone interact. energy: 1.738 local terms energy: -127.238112 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -32.474 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -471.731810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.731810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.584851 (E_RNA) where: Base-Base interactions energy: -345.758 where: short stacking energy: -135.770 Base-Backbone interact. energy: 0.008 local terms energy: -128.834974 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 2.853 (S_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: 197 Temperature: 1.300000 Total energy: -434.938473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.938473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.548329 (E_RNA) where: Base-Base interactions energy: -307.522 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.846 local terms energy: -129.179791 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -29.325 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: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -463.622215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.622215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.065491 (E_RNA) where: Base-Base interactions energy: -344.000 where: short stacking energy: -126.948 Base-Backbone interact. energy: -0.912 local terms energy: -122.153179 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 3.443 (S_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: 198 Temperature: 0.900000 Total energy: -574.566966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.566966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.637829 (E_RNA) where: Base-Base interactions energy: -413.372 where: short stacking energy: -162.357 Base-Backbone interact. energy: -0.003 local terms energy: -161.262260 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -578.330252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.330252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.635052 (E_RNA) where: Base-Base interactions energy: -411.517 where: short stacking energy: -168.302 Base-Backbone interact. energy: -0.010 local terms energy: -167.108198 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -555.612983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.612983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.696621 (E_RNA) where: Base-Base interactions energy: -406.077 where: short stacking energy: -155.791 Base-Backbone interact. energy: -0.013 local terms energy: -149.606312 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -43.104 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: 8 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -551.753413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.753413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.000761 (E_RNA) where: Base-Base interactions energy: -397.590 where: short stacking energy: -150.341 Base-Backbone interact. energy: -0.002 local terms energy: -154.408822 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -26.288 tors. eta vs tors. theta energy: -46.347 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -509.169557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.169557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.041548 (E_RNA) where: Base-Base interactions energy: -385.906 where: short stacking energy: -139.086 Base-Backbone interact. energy: 1.010 local terms energy: -126.005752 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -510.159270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.159270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570767 (E_RNA) where: Base-Base interactions energy: -384.818 where: short stacking energy: -144.687 Base-Backbone interact. energy: 1.779 local terms energy: -130.249306 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.717 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -473.892011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.892011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.351105 (E_RNA) where: Base-Base interactions energy: -354.862 where: short stacking energy: -133.719 Base-Backbone interact. energy: -0.091 local terms energy: -121.397516 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -34.929 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: 8, replica: 3 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -487.257973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.257973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.098553 (E_RNA) where: Base-Base interactions energy: -361.651 where: short stacking energy: -131.788 Base-Backbone interact. energy: 2.011 local terms energy: -129.458692 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -21.885 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 1.841 (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: 198 Temperature: 1.300000 Total energy: -468.558636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.558636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.740241 (E_RNA) where: Base-Base interactions energy: -337.466 where: short stacking energy: -120.149 Base-Backbone interact. energy: -0.791 local terms energy: -131.644213 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -24.783 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -436.193629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.193629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.276978 (E_RNA) where: Base-Base interactions energy: -314.013 where: short stacking energy: -113.499 Base-Backbone interact. energy: 1.262 local terms energy: -125.525575 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 2.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -585.143144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.143144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.309580 (E_RNA) where: Base-Base interactions energy: -417.816 where: short stacking energy: -164.445 Base-Backbone interact. energy: -0.157 local terms energy: -167.402918 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -23.077 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -573.409119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.409119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.683930 (E_RNA) where: Base-Base interactions energy: -404.563 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.045 local terms energy: -169.075696 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -46.130 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -565.489112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.489112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.758266 (E_RNA) where: Base-Base interactions energy: -409.880 where: short stacking energy: -159.322 Base-Backbone interact. energy: -0.010 local terms energy: -156.670713 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -557.906291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.906291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.247944 (E_RNA) where: Base-Base interactions energy: -400.575 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.037 local terms energy: -157.635971 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -22.795 tors. eta vs tors. theta energy: -50.942 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: 199 Temperature: 1.100000 Total energy: -518.904346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.904346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.430371 (E_RNA) where: Base-Base interactions energy: -391.681 where: short stacking energy: -144.757 Base-Backbone interact. energy: 0.352 local terms energy: -128.101569 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -35.913 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -515.854069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.854069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.259559 (E_RNA) where: Base-Base interactions energy: -382.841 where: short stacking energy: -139.032 Base-Backbone interact. energy: -0.182 local terms energy: -133.236874 where: bonds (distance) C4'-P energy: -24.634 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -35.141 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: 199 Temperature: 1.200000 Total energy: -488.870602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.870602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.496574 (E_RNA) where: Base-Base interactions energy: -358.519 where: short stacking energy: -134.894 Base-Backbone interact. energy: -0.238 local terms energy: -132.739697 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -496.728595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.728595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.115801 (E_RNA) where: Base-Base interactions energy: -372.379 where: short stacking energy: -137.444 Base-Backbone interact. energy: -1.108 local terms energy: -123.628613 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -27.335 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -469.453696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.453696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.489051 (E_RNA) where: Base-Base interactions energy: -349.564 where: short stacking energy: -130.413 Base-Backbone interact. energy: -0.303 local terms energy: -120.622142 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -37.287 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: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -425.696355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.696355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.781022 (E_RNA) where: Base-Base interactions energy: -309.744 where: short stacking energy: -123.244 Base-Backbone interact. energy: -0.219 local terms energy: -120.479805 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -31.987 Dist. restrs. and SS energy: 2.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.662 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -573.326169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.326169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.691101 (E_RNA) where: Base-Base interactions energy: -407.003 where: short stacking energy: -158.544 Base-Backbone interact. energy: -0.001 local terms energy: -166.687093 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -579.973280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.973280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.035875 (E_RNA) where: Base-Base interactions energy: -413.646 where: short stacking energy: -163.791 Base-Backbone interact. energy: -0.008 local terms energy: -166.382063 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -49.897 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -572.228218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.228218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313342 (E_RNA) where: Base-Base interactions energy: -410.123 where: short stacking energy: -161.274 Base-Backbone interact. energy: -0.038 local terms energy: -162.151765 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -30.159 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -25.946 tors. eta vs tors. theta energy: -47.062 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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -545.073066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.294678 (E_RNA) where: Base-Base interactions energy: -391.811 where: short stacking energy: -154.799 Base-Backbone interact. energy: 0.063 local terms energy: -153.547307 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -31.493 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -526.642724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.668125 (E_RNA) where: Base-Base interactions energy: -383.065 where: short stacking energy: -143.119 Base-Backbone interact. energy: -1.032 local terms energy: -143.570793 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -39.148 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: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -490.676726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.676726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.877276 (E_RNA) where: Base-Base interactions energy: -359.196 where: short stacking energy: -134.527 Base-Backbone interact. energy: 0.229 local terms energy: -133.177092 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -473.626754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.626754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.420805 (E_RNA) where: Base-Base interactions energy: -349.511 where: short stacking energy: -123.628 Base-Backbone interact. energy: 1.729 local terms energy: -127.638225 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -29.994 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: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -510.619022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.619022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.487822 (E_RNA) where: Base-Base interactions energy: -368.779 where: short stacking energy: -139.543 Base-Backbone interact. energy: 1.459 local terms energy: -144.167383 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -479.714974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.714974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.247416 (E_RNA) where: Base-Base interactions energy: -353.574 where: short stacking energy: -139.343 Base-Backbone interact. energy: 0.108 local terms energy: -126.781428 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -416.442911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.442911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.512746 (E_RNA) where: Base-Base interactions energy: -302.911 where: short stacking energy: -117.147 Base-Backbone interact. energy: -0.180 local terms energy: -116.421809 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 3.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -590.325874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.325874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.683560 (E_RNA) where: Base-Base interactions energy: -421.869 where: short stacking energy: -168.575 Base-Backbone interact. energy: -0.003 local terms energy: -168.811538 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -583.536994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.536994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.729852 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -170.702 Base-Backbone interact. energy: -0.005 local terms energy: -168.470327 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -52.365 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -559.067179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.067179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.385294 (E_RNA) where: Base-Base interactions energy: -396.575 where: short stacking energy: -155.504 Base-Backbone interact. energy: -0.006 local terms energy: -163.225294 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -33.301 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -528.982891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.885082 (E_RNA) where: Base-Base interactions energy: -390.052 where: short stacking energy: -146.083 Base-Backbone interact. energy: 1.245 local terms energy: -142.938736 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -30.049 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -39.011 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -543.548764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.548764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.834859 (E_RNA) where: Base-Base interactions energy: -391.360 where: short stacking energy: -156.442 Base-Backbone interact. energy: 0.063 local terms energy: -152.538180 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -492.699041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.699041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.857533 (E_RNA) where: Base-Base interactions energy: -368.197 where: short stacking energy: -139.396 Base-Backbone interact. energy: -0.475 local terms energy: -126.184684 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -22.184 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -35.526 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: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -494.528972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.528972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.929407 (E_RNA) where: Base-Base interactions energy: -373.603 where: short stacking energy: -134.979 Base-Backbone interact. energy: 3.918 local terms energy: -125.243551 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -501.993402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.993402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.091927 (E_RNA) where: Base-Base interactions energy: -365.990 where: short stacking energy: -136.471 Base-Backbone interact. energy: -0.972 local terms energy: -136.130568 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -35.373 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -476.152817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.152817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.101810 (E_RNA) where: Base-Base interactions energy: -352.287 where: short stacking energy: -131.852 Base-Backbone interact. energy: -1.450 local terms energy: -123.364074 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -410.368876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.368876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.158072 (E_RNA) where: Base-Base interactions energy: -293.507 where: short stacking energy: -112.646 Base-Backbone interact. energy: -1.035 local terms energy: -119.615598 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -28.201 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: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -573.350687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.350687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.641989 (E_RNA) where: Base-Base interactions energy: -409.919 where: short stacking energy: -160.081 Base-Backbone interact. energy: -0.064 local terms energy: -163.663382 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -32.231 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.291 (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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -562.575452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.575452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.908383 (E_RNA) where: Base-Base interactions energy: -407.293 where: short stacking energy: -153.959 Base-Backbone interact. energy: -0.854 local terms energy: -154.761551 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -563.173271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.173271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.249986 (E_RNA) where: Base-Base interactions energy: -407.831 where: short stacking energy: -163.184 Base-Backbone interact. energy: -0.228 local terms energy: -155.191096 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -46.357 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -537.138871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.138871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.742965 (E_RNA) where: Base-Base interactions energy: -392.965 where: short stacking energy: -148.952 Base-Backbone interact. energy: -1.372 local terms energy: -144.127614 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -562.872586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.872586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.286556 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -161.266 Base-Backbone interact. energy: -0.036 local terms energy: -155.470600 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -24.647 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -493.974322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.974322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.839113 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -138.699 Base-Backbone interact. energy: 0.188 local terms energy: -137.427953 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -35.752 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -486.960146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.960146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.872379 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -138.685 Base-Backbone interact. energy: -0.342 local terms energy: -124.823704 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -472.428655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.428655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.820057 (E_RNA) where: Base-Base interactions energy: -348.664 where: short stacking energy: -133.982 Base-Backbone interact. energy: -0.161 local terms energy: -129.062701 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 3.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -460.163841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.163841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.418165 (E_RNA) where: Base-Base interactions energy: -329.874 where: short stacking energy: -124.396 Base-Backbone interact. energy: -0.792 local terms energy: -137.752368 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 8.254 (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: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -429.557117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.557117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.397313 (E_RNA) where: Base-Base interactions energy: -325.213 where: short stacking energy: -119.054 Base-Backbone interact. energy: -1.226 local terms energy: -110.461575 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -28.580 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -572.539508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.539508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.623753 (E_RNA) where: Base-Base interactions energy: -416.234 where: short stacking energy: -161.279 Base-Backbone interact. energy: -0.143 local terms energy: -156.246442 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -47.866 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: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -572.203452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.522328 (E_RNA) where: Base-Base interactions energy: -410.586 where: short stacking energy: -160.628 Base-Backbone interact. energy: -0.002 local terms energy: -161.934513 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -45.964 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -565.691279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.691279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.134233 (E_RNA) where: Base-Base interactions energy: -410.477 where: short stacking energy: -164.735 Base-Backbone interact. energy: -0.033 local terms energy: -155.661845 where: bonds (distance) C4'-P energy: -28.640 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -550.157038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.157038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.524865 (E_RNA) where: Base-Base interactions energy: -409.199 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.046 local terms energy: -141.279160 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -46.856 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -520.555324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.555324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.977657 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -148.862 Base-Backbone interact. energy: -0.619 local terms energy: -141.661946 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -524.223496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.223496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.266565 (E_RNA) where: Base-Base interactions energy: -378.266 where: short stacking energy: -144.559 Base-Backbone interact. energy: -0.348 local terms energy: -147.652900 where: bonds (distance) C4'-P energy: -29.148 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 2.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -492.609404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.609404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.437960 (E_RNA) where: Base-Base interactions energy: -357.281 where: short stacking energy: -133.882 Base-Backbone interact. energy: -1.450 local terms energy: -135.706893 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -488.822967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.822967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.550002 (E_RNA) where: Base-Base interactions energy: -363.990 where: short stacking energy: -136.280 Base-Backbone interact. energy: 0.022 local terms energy: -125.581762 where: bonds (distance) C4'-P energy: -32.901 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -476.794608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.794608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.653623 (E_RNA) where: Base-Base interactions energy: -364.189 where: short stacking energy: -133.786 Base-Backbone interact. energy: 1.856 local terms energy: -117.132700 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -433.422840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.422840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.708373 (E_RNA) where: Base-Base interactions energy: -321.583 where: short stacking energy: -113.019 Base-Backbone interact. energy: 2.544 local terms energy: -119.669668 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 5.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -578.221737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.221737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.283987 (E_RNA) where: Base-Base interactions energy: -416.087 where: short stacking energy: -163.800 Base-Backbone interact. energy: -0.282 local terms energy: -161.915265 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -46.822 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: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -572.776186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.776186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.857381 (E_RNA) where: Base-Base interactions energy: -413.457 where: short stacking energy: -160.492 Base-Backbone interact. energy: -0.123 local terms energy: -159.277352 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -44.176 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -569.852840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.852840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.977023 (E_RNA) where: Base-Base interactions energy: -405.628 where: short stacking energy: -157.158 Base-Backbone interact. energy: -0.002 local terms energy: -164.693375 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -557.417219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.417219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.615242 (E_RNA) where: Base-Base interactions energy: -398.646 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.004 local terms energy: -158.965244 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -504.261429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.261429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.538235 (E_RNA) where: Base-Base interactions energy: -372.154 where: short stacking energy: -151.247 Base-Backbone interact. energy: 0.133 local terms energy: -134.595999 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -510.235359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.235359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.063954 (E_RNA) where: Base-Base interactions energy: -368.903 where: short stacking energy: -137.722 Base-Backbone interact. energy: 1.796 local terms energy: -143.957239 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -39.806 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: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -513.135886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.135886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.329050 (E_RNA) where: Base-Base interactions energy: -391.840 where: short stacking energy: -150.067 Base-Backbone interact. energy: -0.108 local terms energy: -121.381374 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -483.435586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.435586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.347246 (E_RNA) where: Base-Base interactions energy: -343.843 where: short stacking energy: -125.829 Base-Backbone interact. energy: 1.137 local terms energy: -141.641576 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -452.704133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.704133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.726290 (E_RNA) where: Base-Base interactions energy: -329.793 where: short stacking energy: -119.537 Base-Backbone interact. energy: 2.863 local terms energy: -126.796825 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -29.880 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: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -473.895721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.895721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.907262 (E_RNA) where: Base-Base interactions energy: -346.793 where: short stacking energy: -135.401 Base-Backbone interact. energy: 3.678 local terms energy: -133.208579 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -582.909912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.909912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.021696 (E_RNA) where: Base-Base interactions energy: -417.775 where: short stacking energy: -165.709 Base-Backbone interact. energy: -0.001 local terms energy: -165.245917 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -49.529 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: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -573.252346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.252346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421037 (E_RNA) where: Base-Base interactions energy: -411.633 where: short stacking energy: -162.649 Base-Backbone interact. energy: -0.591 local terms energy: -161.197499 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -23.973 tors. eta vs tors. theta energy: -45.812 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: 205 Temperature: 1.000000 Total energy: -564.115614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.115614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.367906 (E_RNA) where: Base-Base interactions energy: -400.607 where: short stacking energy: -155.777 Base-Backbone interact. energy: -0.001 local terms energy: -163.760489 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -32.866 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -47.910 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -563.024377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.024377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.426878 (E_RNA) where: Base-Base interactions energy: -403.435 where: short stacking energy: -165.814 Base-Backbone interact. energy: -0.006 local terms energy: -159.985814 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -50.465 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -518.214990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.214990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.042117 (E_RNA) where: Base-Base interactions energy: -371.659 where: short stacking energy: -144.562 Base-Backbone interact. energy: 0.776 local terms energy: -148.158933 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -496.747599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.747599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.330581 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -133.140 Base-Backbone interact. energy: -0.451 local terms energy: -139.637975 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -23.516 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -502.753756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.753756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.083148 (E_RNA) where: Base-Base interactions energy: -370.319 where: short stacking energy: -138.172 Base-Backbone interact. energy: -0.493 local terms energy: -132.270398 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -33.632 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -481.496651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.496651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.238162 (E_RNA) where: Base-Base interactions energy: -355.500 where: short stacking energy: -127.628 Base-Backbone interact. energy: 0.061 local terms energy: -127.798643 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -442.970673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.970673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.715036 (E_RNA) where: Base-Base interactions energy: -321.780 where: short stacking energy: -122.680 Base-Backbone interact. energy: -0.806 local terms energy: -122.300424 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -449.213715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.213715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.997364 (E_RNA) where: Base-Base interactions energy: -342.107 where: short stacking energy: -127.208 Base-Backbone interact. energy: -1.186 local terms energy: -107.704457 where: bonds (distance) C4'-P energy: -14.975 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -36.013 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: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -593.333472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.333472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444628 (E_RNA) where: Base-Base interactions energy: -428.636 where: short stacking energy: -175.408 Base-Backbone interact. energy: -0.000 local terms energy: -164.808816 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -573.645274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.645274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.000227 (E_RNA) where: Base-Base interactions energy: -415.060 where: short stacking energy: -163.505 Base-Backbone interact. energy: -0.003 local terms energy: -158.938171 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -50.252 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: 206 Temperature: 1.000000 Total energy: -574.288132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.288132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.655539 (E_RNA) where: Base-Base interactions energy: -411.815 where: short stacking energy: -166.037 Base-Backbone interact. energy: -0.022 local terms energy: -162.818797 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -554.520835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.520835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.782495 (E_RNA) where: Base-Base interactions energy: -398.219 where: short stacking energy: -165.220 Base-Backbone interact. energy: -0.004 local terms energy: -156.559202 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -47.556 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -512.503391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.503391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.642016 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -138.929 Base-Backbone interact. energy: 1.494 local terms energy: -141.726839 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -518.294745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.294745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.687205 (E_RNA) where: Base-Base interactions energy: -382.931 where: short stacking energy: -147.155 Base-Backbone interact. energy: -1.283 local terms energy: -134.473250 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -29.599 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -40.016 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -479.666974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.666974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.046066 (E_RNA) where: Base-Base interactions energy: -349.393 where: short stacking energy: -131.868 Base-Backbone interact. energy: -3.041 local terms energy: -129.611511 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -33.867 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: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -501.759527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.207171 (E_RNA) where: Base-Base interactions energy: -367.257 where: short stacking energy: -134.633 Base-Backbone interact. energy: -0.826 local terms energy: -134.124993 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -37.673 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: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -462.318766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.968218 (E_RNA) where: Base-Base interactions energy: -338.007 where: short stacking energy: -120.986 Base-Backbone interact. energy: -1.356 local terms energy: -130.604716 where: bonds (distance) C4'-P energy: -27.560 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 7.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -434.688119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.688119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.477750 (E_RNA) where: Base-Base interactions energy: -315.855 where: short stacking energy: -112.318 Base-Backbone interact. energy: 0.275 local terms energy: -121.269936 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -579.437246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.437246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.652138 (E_RNA) where: Base-Base interactions energy: -411.819 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.590 local terms energy: -167.243009 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -50.078 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -571.878336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.878336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.310605 (E_RNA) where: Base-Base interactions energy: -405.547 where: short stacking energy: -164.705 Base-Backbone interact. energy: -0.240 local terms energy: -166.523852 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -33.804 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -50.819 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -561.308788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.308788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.558722 (E_RNA) where: Base-Base interactions energy: -405.159 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.372 local terms energy: -156.027459 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.155 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.504 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -563.321944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.321944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489410 (E_RNA) where: Base-Base interactions energy: -400.190 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.001 local terms energy: -163.298918 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -504.152153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.152153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.311314 (E_RNA) where: Base-Base interactions energy: -374.304 where: short stacking energy: -136.916 Base-Backbone interact. energy: 2.069 local terms energy: -133.076047 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -39.238 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -513.582338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.582338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.580474 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -142.447 Base-Backbone interact. energy: 0.656 local terms energy: -145.314387 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -501.801858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.801858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.275769 (E_RNA) where: Base-Base interactions energy: -373.357 where: short stacking energy: -143.916 Base-Backbone interact. energy: 1.519 local terms energy: -130.438383 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -493.054233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.054233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.679798 (E_RNA) where: Base-Base interactions energy: -371.354 where: short stacking energy: -146.145 Base-Backbone interact. energy: 0.165 local terms energy: -122.490387 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -469.475458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.475458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.470173 (E_RNA) where: Base-Base interactions energy: -357.430 where: short stacking energy: -127.873 Base-Backbone interact. energy: 1.658 local terms energy: -114.697621 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -440.974748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.974748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.398085 (E_RNA) where: Base-Base interactions energy: -316.992 where: short stacking energy: -109.565 Base-Backbone interact. energy: -0.846 local terms energy: -126.559964 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -575.248363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.248363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.464399 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -159.368 Base-Backbone interact. energy: -0.010 local terms energy: -166.899896 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -49.397 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -568.505057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.505057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639623 (E_RNA) where: Base-Base interactions energy: -414.202 where: short stacking energy: -165.949 Base-Backbone interact. energy: -0.021 local terms energy: -154.416717 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -21.061 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -570.918280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.918280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.073553 (E_RNA) where: Base-Base interactions energy: -412.422 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.010 local terms energy: -158.641417 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -28.577 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -49.667 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: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -564.183674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.183674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.325378 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -160.320 Base-Backbone interact. energy: -0.003 local terms energy: -155.747379 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -504.836323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.836323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689590 (E_RNA) where: Base-Base interactions energy: -370.958 where: short stacking energy: -140.468 Base-Backbone interact. energy: 2.240 local terms energy: -138.971589 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -33.369 Dist. restrs. and SS energy: 2.853 (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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -498.917175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.917175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.828994 (E_RNA) where: Base-Base interactions energy: -360.597 where: short stacking energy: -135.410 Base-Backbone interact. energy: 0.896 local terms energy: -142.127636 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.036 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 2.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -495.179379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.179379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.704983 (E_RNA) where: Base-Base interactions energy: -377.480 where: short stacking energy: -137.457 Base-Backbone interact. energy: 1.193 local terms energy: -119.417292 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -459.646782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.646782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.645806 (E_RNA) where: Base-Base interactions energy: -341.932 where: short stacking energy: -128.644 Base-Backbone interact. energy: 0.612 local terms energy: -119.326090 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -464.753052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.753052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.340347 (E_RNA) where: Base-Base interactions energy: -351.689 where: short stacking energy: -129.422 Base-Backbone interact. energy: 4.232 local terms energy: -117.883208 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -15.155 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -33.574 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -416.124989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.124989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.221973 (E_RNA) where: Base-Base interactions energy: -309.881 where: short stacking energy: -122.149 Base-Backbone interact. energy: -0.744 local terms energy: -109.596958 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 4.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -579.675339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.675339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030121 (E_RNA) where: Base-Base interactions energy: -413.932 where: short stacking energy: -167.190 Base-Backbone interact. energy: -0.024 local terms energy: -166.073482 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -50.580 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -559.202452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.202452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251173 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -158.454 Base-Backbone interact. energy: -0.016 local terms energy: -154.360858 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -564.080000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.080000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.390291 (E_RNA) where: Base-Base interactions energy: -409.025 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.005 local terms energy: -155.360322 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -530.505057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.505057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.974997 (E_RNA) where: Base-Base interactions energy: -392.815 where: short stacking energy: -151.659 Base-Backbone interact. energy: -1.114 local terms energy: -138.045796 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -40.002 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: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -547.308624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.308624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.429802 (E_RNA) where: Base-Base interactions energy: -397.589 where: short stacking energy: -153.383 Base-Backbone interact. energy: -0.001 local terms energy: -149.840118 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -510.596410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.596410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048348 (E_RNA) where: Base-Base interactions energy: -379.609 where: short stacking energy: -140.861 Base-Backbone interact. energy: 2.590 local terms energy: -134.206386 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -33.506 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -495.098680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.098680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.949694 (E_RNA) where: Base-Base interactions energy: -362.746 where: short stacking energy: -135.104 Base-Backbone interact. energy: -1.477 local terms energy: -131.727097 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -35.739 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: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -495.984796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.984796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.511053 (E_RNA) where: Base-Base interactions energy: -368.277 where: short stacking energy: -140.932 Base-Backbone interact. energy: -0.488 local terms energy: -128.746107 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -32.678 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: 3 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -449.855513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.855513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.241848 (E_RNA) where: Base-Base interactions energy: -326.984 where: short stacking energy: -123.755 Base-Backbone interact. energy: 0.892 local terms energy: -125.149505 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -24.113 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 1.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -436.163343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.163343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.137670 (E_RNA) where: Base-Base interactions energy: -336.675 where: short stacking energy: -118.614 Base-Backbone interact. energy: 2.468 local terms energy: -106.929982 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -30.384 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: 1, replica: 2 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -579.460645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.460645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.686283 (E_RNA) where: Base-Base interactions energy: -421.624 where: short stacking energy: -170.475 Base-Backbone interact. energy: -0.020 local terms energy: -158.042599 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.732 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -568.972934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.972934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.542212 (E_RNA) where: Base-Base interactions energy: -413.427 where: short stacking energy: -159.559 Base-Backbone interact. energy: -0.181 local terms energy: -155.933781 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -528.650377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.650377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.960764 (E_RNA) where: Base-Base interactions energy: -383.961 where: short stacking energy: -140.314 Base-Backbone interact. energy: -0.077 local terms energy: -144.922316 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -35.157 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -563.577338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.577338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.741374 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.003 local terms energy: -162.499049 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -48.024 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: 6 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -549.692837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.692837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387467 (E_RNA) where: Base-Base interactions energy: -406.678 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.006 local terms energy: -143.702986 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -502.819375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.819375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.144930 (E_RNA) where: Base-Base interactions energy: -362.089 where: short stacking energy: -130.625 Base-Backbone interact. energy: 0.814 local terms energy: -141.870527 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -36.863 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: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -490.023308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.023308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.853985 (E_RNA) where: Base-Base interactions energy: -369.796 where: short stacking energy: -134.052 Base-Backbone interact. energy: 0.659 local terms energy: -121.716862 where: bonds (distance) C4'-P energy: -12.825 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -501.627422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.627422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.481114 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.042 local terms energy: -136.341639 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -451.322755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.322755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.785190 (E_RNA) where: Base-Base interactions energy: -329.095 where: short stacking energy: -131.500 Base-Backbone interact. energy: 1.341 local terms energy: -126.031187 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -35.193 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: 10, replica: 3 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -464.732334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.732334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.141714 (E_RNA) where: Base-Base interactions energy: -336.269 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.876 local terms energy: -128.996800 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -32.932 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: 1, replica: 2 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -570.516990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.516990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.773879 (E_RNA) where: Base-Base interactions energy: -401.274 where: short stacking energy: -155.758 Base-Backbone interact. energy: -0.107 local terms energy: -169.393190 where: bonds (distance) C4'-P energy: -33.053 bonds (distance) P-C4' energy: -31.568 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -570.790983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.790983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.903977 (E_RNA) where: Base-Base interactions energy: -408.135 where: short stacking energy: -159.074 Base-Backbone interact. energy: -0.003 local terms energy: -162.766418 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -36.720 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -541.182890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.182890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.687799 (E_RNA) where: Base-Base interactions energy: -388.237 where: short stacking energy: -149.308 Base-Backbone interact. energy: 0.149 local terms energy: -153.600171 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -40.747 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -567.838271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.199062 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.001 local terms energy: -164.199244 where: bonds (distance) C4'-P energy: -31.902 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -25.935 tors. eta vs tors. theta energy: -50.352 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: 6 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -545.542127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.542127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.971221 (E_RNA) where: Base-Base interactions energy: -393.964 where: short stacking energy: -154.764 Base-Backbone interact. energy: -0.007 local terms energy: -151.999665 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -48.413 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: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -502.644602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.644602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.352231 (E_RNA) where: Base-Base interactions energy: -373.912 where: short stacking energy: -135.517 Base-Backbone interact. energy: -1.061 local terms energy: -128.379634 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -40.325 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -496.356813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.356813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.931012 (E_RNA) where: Base-Base interactions energy: -361.969 where: short stacking energy: -133.879 Base-Backbone interact. energy: 0.237 local terms energy: -135.199377 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -31.914 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -37.344 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -504.295165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.295165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.497166 (E_RNA) where: Base-Base interactions energy: -372.683 where: short stacking energy: -145.143 Base-Backbone interact. energy: -0.141 local terms energy: -132.673113 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -463.467369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.467369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.008132 (E_RNA) where: Base-Base interactions energy: -344.082 where: short stacking energy: -131.333 Base-Backbone interact. energy: 0.308 local terms energy: -121.630009 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -444.650954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.650954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.745898 (E_RNA) where: Base-Base interactions energy: -336.668 where: short stacking energy: -118.769 Base-Backbone interact. energy: 0.714 local terms energy: -113.791672 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 5.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -584.074849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.074849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.199400 (E_RNA) where: Base-Base interactions energy: -414.460 where: short stacking energy: -163.365 Base-Backbone interact. energy: -0.043 local terms energy: -169.696467 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -33.266 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -51.043 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: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -577.188638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.188638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.263979 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.441 local terms energy: -169.921251 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -27.822 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -563.541003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.541003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.640736 (E_RNA) where: Base-Base interactions energy: -407.298 where: short stacking energy: -161.993 Base-Backbone interact. energy: -0.380 local terms energy: -155.962700 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -33.820 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -518.906204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.686666 (E_RNA) where: Base-Base interactions energy: -373.402 where: short stacking energy: -139.254 Base-Backbone interact. energy: 0.912 local terms energy: -147.195974 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -533.151358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.151358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.580028 (E_RNA) where: Base-Base interactions energy: -379.737 where: short stacking energy: -147.582 Base-Backbone interact. energy: -1.841 local terms energy: -152.002286 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -41.060 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: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -537.089689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.089689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.585500 (E_RNA) where: Base-Base interactions energy: -387.810 where: short stacking energy: -149.036 Base-Backbone interact. energy: -0.178 local terms energy: -149.596953 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -29.456 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -42.896 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: 212 Temperature: 1.200000 Total energy: -492.736081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.736081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.535276 (E_RNA) where: Base-Base interactions energy: -362.715 where: short stacking energy: -134.334 Base-Backbone interact. energy: -1.457 local terms energy: -129.362623 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -15.984 tors. eta vs tors. theta energy: -36.258 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -497.578338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.578338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.191564 (E_RNA) where: Base-Base interactions energy: -370.921 where: short stacking energy: -136.252 Base-Backbone interact. energy: 0.443 local terms energy: -127.714510 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -451.543229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.543229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.444359 (E_RNA) where: Base-Base interactions energy: -340.277 where: short stacking energy: -136.517 Base-Backbone interact. energy: -0.168 local terms energy: -117.999247 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 6.901 (S_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: 212 Temperature: 1.350000 Total energy: -453.987229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.987229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.677203 (E_RNA) where: Base-Base interactions energy: -336.958 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.486 local terms energy: -117.441209 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -582.589666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.589666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.774612 (E_RNA) where: Base-Base interactions energy: -418.624 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.044 local terms energy: -164.106691 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -48.375 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: 213 Temperature: 0.950000 Total energy: -577.080769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.080769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.299806 (E_RNA) where: Base-Base interactions energy: -413.992 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.000 local terms energy: -163.307109 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -52.957 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -575.401140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.401140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.897379 (E_RNA) where: Base-Base interactions energy: -413.398 where: short stacking energy: -165.739 Base-Backbone interact. energy: -0.002 local terms energy: -162.496489 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -521.563804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.563804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.636785 (E_RNA) where: Base-Base interactions energy: -372.768 where: short stacking energy: -146.772 Base-Backbone interact. energy: -0.998 local terms energy: -148.870860 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -39.600 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: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -523.928179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.928179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.774446 (E_RNA) where: Base-Base interactions energy: -373.494 where: short stacking energy: -143.550 Base-Backbone interact. energy: -0.263 local terms energy: -152.017695 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -527.466532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.940552 (E_RNA) where: Base-Base interactions energy: -387.471 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.481 local terms energy: -139.987953 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -45.124 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -490.787690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.787690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.557114 (E_RNA) where: Base-Base interactions energy: -355.444 where: short stacking energy: -138.538 Base-Backbone interact. energy: 0.495 local terms energy: -136.607670 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -27.955 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -37.382 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: 8, replica: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -444.127720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.127720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.333596 (E_RNA) where: Base-Base interactions energy: -326.503 where: short stacking energy: -120.982 Base-Backbone interact. energy: -0.071 local terms energy: -118.759320 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -29.905 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: 9, replica: 5 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -480.318181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.318181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.971438 (E_RNA) where: Base-Base interactions energy: -354.433 where: short stacking energy: -134.608 Base-Backbone interact. energy: -0.533 local terms energy: -126.004938 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -17.694 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -442.640150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.640150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.238814 (E_RNA) where: Base-Base interactions energy: -311.163 where: short stacking energy: -121.816 Base-Backbone interact. energy: 0.105 local terms energy: -133.180845 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -578.192986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.192986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.555862 (E_RNA) where: Base-Base interactions energy: -409.038 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.006 local terms energy: -169.512513 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -26.855 tors. eta vs tors. theta energy: -51.848 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: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -573.574828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.574828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.634163 (E_RNA) where: Base-Base interactions energy: -412.026 where: short stacking energy: -164.823 Base-Backbone interact. energy: -0.001 local terms energy: -161.607859 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -577.089971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.089971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.219641 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -162.875 Base-Backbone interact. energy: -0.437 local terms energy: -163.055919 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -527.075973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.075973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.425454 (E_RNA) where: Base-Base interactions energy: -388.635 where: short stacking energy: -147.020 Base-Backbone interact. energy: -1.475 local terms energy: -137.315365 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -37.899 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: 6 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -536.674074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.199465 (E_RNA) where: Base-Base interactions energy: -384.998 where: short stacking energy: -144.658 Base-Backbone interact. energy: -0.004 local terms energy: -152.197530 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -46.411 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -506.309157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.309157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.988911 (E_RNA) where: Base-Base interactions energy: -368.497 where: short stacking energy: -142.239 Base-Backbone interact. energy: -1.313 local terms energy: -137.179498 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -494.169050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.169050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.770261 (E_RNA) where: Base-Base interactions energy: -358.670 where: short stacking energy: -122.131 Base-Backbone interact. energy: -1.137 local terms energy: -134.963651 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -30.265 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -450.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.147858 (E_RNA) where: Base-Base interactions energy: -333.933 where: short stacking energy: -126.506 Base-Backbone interact. energy: 5.736 local terms energy: -129.950655 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 7.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -457.585274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.585274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.836073 (E_RNA) where: Base-Base interactions energy: -345.190 where: short stacking energy: -129.319 Base-Backbone interact. energy: -0.035 local terms energy: -113.611527 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -421.551479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.551479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.268753 (E_RNA) where: Base-Base interactions energy: -307.545 where: short stacking energy: -109.413 Base-Backbone interact. energy: -0.379 local terms energy: -114.344149 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -19.890 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -574.642167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.642167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.762437 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -169.339 Base-Backbone interact. energy: -0.004 local terms energy: -156.452715 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -51.885 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: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -574.129376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.375180 (E_RNA) where: Base-Base interactions energy: -406.385 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.001 local terms energy: -167.989229 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -47.900 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -562.670625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.670625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.105184 (E_RNA) where: Base-Base interactions energy: -397.133 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.747 local terms energy: -165.225519 where: bonds (distance) C4'-P energy: -28.317 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.225 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -562.684948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.684948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.161378 (E_RNA) where: Base-Base interactions energy: -405.486 where: short stacking energy: -166.423 Base-Backbone interact. energy: -0.575 local terms energy: -157.100281 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -518.203445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.203445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.162753 (E_RNA) where: Base-Base interactions energy: -378.603 where: short stacking energy: -140.060 Base-Backbone interact. energy: -0.267 local terms energy: -140.292154 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -37.449 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: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -483.314666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.314666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.572759 (E_RNA) where: Base-Base interactions energy: -348.145 where: short stacking energy: -121.623 Base-Backbone interact. energy: -1.201 local terms energy: -134.226577 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -21.912 tors. eta vs tors. theta energy: -31.105 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -493.644294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.644294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.982138 (E_RNA) where: Base-Base interactions energy: -363.153 where: short stacking energy: -132.394 Base-Backbone interact. energy: 0.729 local terms energy: -131.558165 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -446.257209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.257209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.282325 (E_RNA) where: Base-Base interactions energy: -332.595 where: short stacking energy: -123.467 Base-Backbone interact. energy: 3.057 local terms energy: -122.744651 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 6.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -460.383606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.383606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.062042 (E_RNA) where: Base-Base interactions energy: -341.151 where: short stacking energy: -123.909 Base-Backbone interact. energy: -0.245 local terms energy: -120.665332 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -447.784572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.784572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.527311 (E_RNA) where: Base-Base interactions energy: -334.333 where: short stacking energy: -124.375 Base-Backbone interact. energy: 0.013 local terms energy: -118.207666 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -578.185635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.185635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.447367 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -163.295 Base-Backbone interact. energy: -0.282 local terms energy: -164.840798 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -48.492 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: 216 Temperature: 0.950000 Total energy: -573.592851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.592851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869026 (E_RNA) where: Base-Base interactions energy: -409.049 where: short stacking energy: -162.985 Base-Backbone interact. energy: -0.568 local terms energy: -164.251882 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.017 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -563.599216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.599216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769218 (E_RNA) where: Base-Base interactions energy: -408.588 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.001 local terms energy: -155.245897 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -554.611274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.611274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.885554 (E_RNA) where: Base-Base interactions energy: -396.979 where: short stacking energy: -152.550 Base-Backbone interact. energy: -0.002 local terms energy: -157.904956 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -28.965 flat angles C4'-P-C4' energy: -32.201 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -45.333 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -518.235079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.235079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.131623 (E_RNA) where: Base-Base interactions energy: -380.542 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.835 local terms energy: -137.754622 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -38.202 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -497.387729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.387729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.296084 (E_RNA) where: Base-Base interactions energy: -363.688 where: short stacking energy: -132.223 Base-Backbone interact. energy: 1.534 local terms energy: -136.141252 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -498.210038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.210038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.512716 (E_RNA) where: Base-Base interactions energy: -360.020 where: short stacking energy: -134.538 Base-Backbone interact. energy: -1.390 local terms energy: -137.102960 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -430.421081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.421081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.002333 (E_RNA) where: Base-Base interactions energy: -309.182 where: short stacking energy: -125.970 Base-Backbone interact. energy: 0.125 local terms energy: -129.944568 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 8.581 (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: 216 Temperature: 1.300000 Total energy: -466.002743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.002743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.217223 (E_RNA) where: Base-Base interactions energy: -340.038 where: short stacking energy: -129.456 Base-Backbone interact. energy: -1.919 local terms energy: -126.260072 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 2.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -452.360379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.360379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.251807 (E_RNA) where: Base-Base interactions energy: -327.344 where: short stacking energy: -125.002 Base-Backbone interact. energy: -0.007 local terms energy: -125.900810 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -578.838410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.838410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.860687 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -166.175 Base-Backbone interact. energy: -0.004 local terms energy: -158.769899 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -34.023 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -51.656 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: 217 Temperature: 0.950000 Total energy: -577.155472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.155472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.359529 (E_RNA) where: Base-Base interactions energy: -409.570 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.003 local terms energy: -167.786005 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -48.060 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: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -560.657562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.657562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.977445 (E_RNA) where: Base-Base interactions energy: -402.535 where: short stacking energy: -157.357 Base-Backbone interact. energy: -0.001 local terms energy: -158.441846 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -31.373 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -25.078 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -578.235350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.235350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333055 (E_RNA) where: Base-Base interactions energy: -415.546 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.036 local terms energy: -162.750691 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -521.024843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.434062 (E_RNA) where: Base-Base interactions energy: -381.404 where: short stacking energy: -149.215 Base-Backbone interact. energy: -0.694 local terms energy: -139.336021 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -38.858 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: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -506.918910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.918910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.713976 (E_RNA) where: Base-Base interactions energy: -362.452 where: short stacking energy: -142.853 Base-Backbone interact. energy: -1.000 local terms energy: -145.262379 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -42.931 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -493.226249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.226249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.632909 (E_RNA) where: Base-Base interactions energy: -353.584 where: short stacking energy: -130.785 Base-Backbone interact. energy: 4.574 local terms energy: -145.622828 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -36.118 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: 3 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -439.079678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.079678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.456690 (E_RNA) where: Base-Base interactions energy: -327.914 where: short stacking energy: -121.563 Base-Backbone interact. energy: 4.794 local terms energy: -118.337365 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -29.534 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: 9, replica: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -474.121481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.121481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.740213 (E_RNA) where: Base-Base interactions energy: -342.065 where: short stacking energy: -126.108 Base-Backbone interact. energy: 2.013 local terms energy: -134.687855 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -35.139 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -468.668845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.668845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.834402 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -125.435 Base-Backbone interact. energy: 2.147 local terms energy: -117.360464 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -591.457148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.457148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.520752 (E_RNA) where: Base-Base interactions energy: -430.397 where: short stacking energy: -176.526 Base-Backbone interact. energy: -0.044 local terms energy: -161.079688 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -48.422 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -572.810969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.810969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.013568 (E_RNA) where: Base-Base interactions energy: -414.171 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.001 local terms energy: -158.841036 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -33.068 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -48.578 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: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -555.132970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.132970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.360848 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.295 local terms energy: -153.032274 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -566.384381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.384381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678899 (E_RNA) where: Base-Base interactions energy: -416.528 where: short stacking energy: -169.457 Base-Backbone interact. energy: -0.413 local terms energy: -149.737776 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -26.415 tors. eta vs tors. theta energy: -50.326 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -519.577616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.577616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.558736 (E_RNA) where: Base-Base interactions energy: -376.723 where: short stacking energy: -144.566 Base-Backbone interact. energy: -1.894 local terms energy: -141.941911 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -37.144 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: 218 Temperature: 1.150000 Total energy: -507.060518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.060518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.077749 (E_RNA) where: Base-Base interactions energy: -378.089 where: short stacking energy: -140.438 Base-Backbone interact. energy: -1.356 local terms energy: -128.632812 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -35.537 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: 7, replica: 3 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -446.957147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.957147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.240742 (E_RNA) where: Base-Base interactions energy: -329.553 where: short stacking energy: -127.902 Base-Backbone interact. energy: -0.149 local terms energy: -122.538883 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -30.724 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -489.542577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.542577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.660846 (E_RNA) where: Base-Base interactions energy: -361.943 where: short stacking energy: -140.049 Base-Backbone interact. energy: 1.120 local terms energy: -132.837616 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -36.416 Dist. restrs. and SS energy: 4.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -467.651821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.651821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.666553 (E_RNA) where: Base-Base interactions energy: -330.999 where: short stacking energy: -119.317 Base-Backbone interact. energy: -0.351 local terms energy: -137.316727 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -461.921044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.921044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.586851 (E_RNA) where: Base-Base interactions energy: -342.093 where: short stacking energy: -133.302 Base-Backbone interact. energy: 3.685 local terms energy: -125.130496 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -37.977 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -576.287588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.287588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.515164 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -161.303 Base-Backbone interact. energy: -0.003 local terms energy: -169.267653 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -48.424 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: 219 Temperature: 0.950000 Total energy: -571.367129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.367129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.940960 (E_RNA) where: Base-Base interactions energy: -409.103 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.001 local terms energy: -162.836585 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -32.538 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.850 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: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -571.139337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.139337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.349895 (E_RNA) where: Base-Base interactions energy: -415.285 where: short stacking energy: -165.712 Base-Backbone interact. energy: -0.000 local terms energy: -156.064364 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -34.778 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.182 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: 219 Temperature: 1.050000 Total energy: -560.438061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.438061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.525308 (E_RNA) where: Base-Base interactions energy: -409.214 where: short stacking energy: -162.126 Base-Backbone interact. energy: -0.218 local terms energy: -151.093894 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.077 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -46.131 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -506.943984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.943984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.918911 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -139.006 Base-Backbone interact. energy: 0.302 local terms energy: -135.016136 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -36.154 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: 6, replica: 7 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -521.726285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.726285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.495723 (E_RNA) where: Base-Base interactions energy: -388.232 where: short stacking energy: -148.249 Base-Backbone interact. energy: -1.512 local terms energy: -132.751209 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -36.671 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: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -445.866464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.866464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.446417 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -121.017 Base-Backbone interact. energy: -0.289 local terms energy: -118.785440 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -484.445353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.445353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.247323 (E_RNA) where: Base-Base interactions energy: -367.804 where: short stacking energy: -140.645 Base-Backbone interact. energy: 2.030 local terms energy: -121.481999 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -28.715 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -28.130 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -474.281857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.281857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.925020 (E_RNA) where: Base-Base interactions energy: -359.191 where: short stacking energy: -129.337 Base-Backbone interact. energy: 6.615 local terms energy: -122.348613 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -469.195928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.195928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.490457 (E_RNA) where: Base-Base interactions energy: -349.966 where: short stacking energy: -131.636 Base-Backbone interact. energy: 4.338 local terms energy: -123.862633 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -577.715370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.715370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.842527 (E_RNA) where: Base-Base interactions energy: -413.495 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.123 local terms energy: -164.224068 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -48.289 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: 220 Temperature: 0.950000 Total energy: -572.995824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.995824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.294543 (E_RNA) where: Base-Base interactions energy: -413.721 where: short stacking energy: -165.982 Base-Backbone interact. energy: -0.005 local terms energy: -159.567979 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -47.315 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: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -567.778095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.778095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.922584 (E_RNA) where: Base-Base interactions energy: -417.902 where: short stacking energy: -165.724 Base-Backbone interact. energy: 0.433 local terms energy: -150.453486 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -554.934727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.934727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.026350 (E_RNA) where: Base-Base interactions energy: -397.856 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.411 local terms energy: -156.758847 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -514.189927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.189927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.133515 (E_RNA) where: Base-Base interactions energy: -378.500 where: short stacking energy: -143.784 Base-Backbone interact. energy: -1.623 local terms energy: -135.010917 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -514.960139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.960139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.605674 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -142.538 Base-Backbone interact. energy: 0.885 local terms energy: -139.924934 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -35.929 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: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -481.786579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.786579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.855293 (E_RNA) where: Base-Base interactions energy: -347.189 where: short stacking energy: -129.312 Base-Backbone interact. energy: -1.407 local terms energy: -135.412138 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.749 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -456.214614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.214614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.879000 (E_RNA) where: Base-Base interactions energy: -331.382 where: short stacking energy: -132.266 Base-Backbone interact. energy: -0.336 local terms energy: -128.161793 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -34.654 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: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -460.009512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.009512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.154227 (E_RNA) where: Base-Base interactions energy: -340.939 where: short stacking energy: -131.665 Base-Backbone interact. energy: -0.173 local terms energy: -120.042087 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -450.070491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.070491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.803324 (E_RNA) where: Base-Base interactions energy: -332.131 where: short stacking energy: -123.719 Base-Backbone interact. energy: 1.276 local terms energy: -123.948115 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -29.486 Dist. restrs. and SS energy: 4.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -584.650795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.650795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.669360 (E_RNA) where: Base-Base interactions energy: -418.002 where: short stacking energy: -169.728 Base-Backbone interact. energy: 0.182 local terms energy: -166.849375 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -573.286771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.286771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.394428 (E_RNA) where: Base-Base interactions energy: -415.217 where: short stacking energy: -163.582 Base-Backbone interact. energy: -0.403 local terms energy: -157.774796 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.946 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.656 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -561.625278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.625278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.910231 (E_RNA) where: Base-Base interactions energy: -397.972 where: short stacking energy: -159.319 Base-Backbone interact. energy: -0.536 local terms energy: -163.402505 where: bonds (distance) C4'-P energy: -30.491 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -557.972234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.972234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.976339 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.004 local terms energy: -144.680348 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -26.355 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -503.272740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.272740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.313715 (E_RNA) where: Base-Base interactions energy: -361.476 where: short stacking energy: -140.563 Base-Backbone interact. energy: -1.190 local terms energy: -142.647235 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -492.162175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.162175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.486808 (E_RNA) where: Base-Base interactions energy: -359.665 where: short stacking energy: -131.163 Base-Backbone interact. energy: 0.028 local terms energy: -134.714843 where: bonds (distance) C4'-P energy: -26.526 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -486.019889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.019889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.255940 (E_RNA) where: Base-Base interactions energy: -348.231 where: short stacking energy: -122.341 Base-Backbone interact. energy: -0.660 local terms energy: -139.364585 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -37.865 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: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -466.832954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.832954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.291830 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -127.815 Base-Backbone interact. energy: 0.798 local terms energy: -130.842078 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -33.640 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: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -434.887433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.887433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.946400 (E_RNA) where: Base-Base interactions energy: -316.369 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.795 local terms energy: -119.782626 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -32.192 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: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -450.198420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.198420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.197525 (E_RNA) where: Base-Base interactions energy: -339.254 where: short stacking energy: -130.045 Base-Backbone interact. energy: 1.568 local terms energy: -116.511493 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 3.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -580.687505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.687505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.858985 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -163.631 Base-Backbone interact. energy: -0.084 local terms energy: -164.238401 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -33.135 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -51.499 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: 222 Temperature: 0.950000 Total energy: -574.955773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.955773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.171351 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.007 local terms energy: -166.043486 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -36.606 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -51.931 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: 222 Temperature: 1.000000 Total energy: -563.710527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.710527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.052888 (E_RNA) where: Base-Base interactions energy: -406.596 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.170 local terms energy: -157.287105 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -554.590898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.590898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.772711 (E_RNA) where: Base-Base interactions energy: -403.485 where: short stacking energy: -160.425 Base-Backbone interact. energy: -0.212 local terms energy: -151.076347 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -526.411768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.411768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.615814 (E_RNA) where: Base-Base interactions energy: -392.272 where: short stacking energy: -144.375 Base-Backbone interact. energy: 3.164 local terms energy: -137.508000 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -38.520 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -488.621698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.621698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.532809 (E_RNA) where: Base-Base interactions energy: -364.298 where: short stacking energy: -132.998 Base-Backbone interact. energy: 3.319 local terms energy: -128.553827 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -37.174 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: 7, replica: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -487.812946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.812946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.091567 (E_RNA) where: Base-Base interactions energy: -360.897 where: short stacking energy: -126.012 Base-Backbone interact. energy: 2.524 local terms energy: -130.718642 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 1.279 (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: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -486.666218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.666218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.487752 (E_RNA) where: Base-Base interactions energy: -363.185 where: short stacking energy: -132.657 Base-Backbone interact. energy: -0.483 local terms energy: -123.820218 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -475.742207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.742207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.896165 (E_RNA) where: Base-Base interactions energy: -347.124 where: short stacking energy: -131.338 Base-Backbone interact. energy: -1.597 local terms energy: -128.175675 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -36.542 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -436.950566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.950566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.680048 (E_RNA) where: Base-Base interactions energy: -322.129 where: short stacking energy: -120.152 Base-Backbone interact. energy: 0.349 local terms energy: -117.899231 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -30.494 Dist. restrs. and SS energy: 2.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -586.887798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.887798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.114372 (E_RNA) where: Base-Base interactions energy: -424.640 where: short stacking energy: -173.447 Base-Backbone interact. energy: -0.002 local terms energy: -162.471863 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -555.996103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.996103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.322899 (E_RNA) where: Base-Base interactions energy: -403.507 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.006 local terms energy: -152.809870 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -29.226 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -45.319 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -557.436475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.436475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.604660 (E_RNA) where: Base-Base interactions energy: -400.194 where: short stacking energy: -154.590 Base-Backbone interact. energy: -0.001 local terms energy: -157.409811 where: bonds (distance) C4'-P energy: -28.162 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -44.533 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -559.127101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.127101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.386385 (E_RNA) where: Base-Base interactions energy: -399.347 where: short stacking energy: -153.272 Base-Backbone interact. energy: -0.000 local terms energy: -160.038770 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -48.151 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -524.488470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.488470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.907124 (E_RNA) where: Base-Base interactions energy: -374.808 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.770 local terms energy: -149.329523 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -499.369894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.369894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.092544 (E_RNA) where: Base-Base interactions energy: -372.177 where: short stacking energy: -138.716 Base-Backbone interact. energy: 2.885 local terms energy: -131.800768 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -36.561 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: 223 Temperature: 1.200000 Total energy: -494.114378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.114378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.427382 (E_RNA) where: Base-Base interactions energy: -360.337 where: short stacking energy: -135.988 Base-Backbone interact. energy: 1.009 local terms energy: -135.099541 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -37.375 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: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -467.295083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.295083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.867560 (E_RNA) where: Base-Base interactions energy: -349.270 where: short stacking energy: -135.245 Base-Backbone interact. energy: 0.350 local terms energy: -123.947585 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 5.572 (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: 223 Temperature: 1.300000 Total energy: -475.737289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.737289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.403298 (E_RNA) where: Base-Base interactions energy: -350.214 where: short stacking energy: -128.853 Base-Backbone interact. energy: -0.762 local terms energy: -128.427460 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 3.666 (S_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: 223 Temperature: 1.350000 Total energy: -435.179144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.711445 (E_RNA) where: Base-Base interactions energy: -322.310 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.712 local terms energy: -116.688966 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 4.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -576.935317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.935317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.183234 (E_RNA) where: Base-Base interactions energy: -412.036 where: short stacking energy: -167.069 Base-Backbone interact. energy: -0.003 local terms energy: -165.144611 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.572 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: 224 Temperature: 0.950000 Total energy: -564.794684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.794684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857601 (E_RNA) where: Base-Base interactions energy: -412.387 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.062 local terms energy: -152.409013 where: bonds (distance) C4'-P energy: -20.113 bonds (distance) P-C4' energy: -32.736 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -560.915444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.915444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293186 (E_RNA) where: Base-Base interactions energy: -413.188 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.002 local terms energy: -148.102589 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -50.105 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: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -562.488780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.488780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.723654 (E_RNA) where: Base-Base interactions energy: -405.458 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.520 local terms energy: -156.745637 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.960 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -522.572999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.572999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.957958 (E_RNA) where: Base-Base interactions energy: -391.233 where: short stacking energy: -149.994 Base-Backbone interact. energy: 1.970 local terms energy: -133.695229 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -36.125 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -518.543572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.543572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.572379 (E_RNA) where: Base-Base interactions energy: -374.198 where: short stacking energy: -143.972 Base-Backbone interact. energy: -1.080 local terms energy: -145.294650 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -494.226318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.226318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.506131 (E_RNA) where: Base-Base interactions energy: -377.290 where: short stacking energy: -131.500 Base-Backbone interact. energy: 5.208 local terms energy: -122.423552 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -488.950326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.950326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.885352 (E_RNA) where: Base-Base interactions energy: -365.414 where: short stacking energy: -133.456 Base-Backbone interact. energy: 0.837 local terms energy: -125.308984 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -38.582 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -458.763509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.763509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.372420 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -120.946 Base-Backbone interact. energy: -0.672 local terms energy: -128.582361 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.890 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -434.667284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.667284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.504316 (E_RNA) where: Base-Base interactions energy: -323.786 where: short stacking energy: -120.432 Base-Backbone interact. energy: -0.119 local terms energy: -112.599145 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -28.486 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -33.763 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: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -576.102516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.102516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.266381 (E_RNA) where: Base-Base interactions energy: -419.367 where: short stacking energy: -171.997 Base-Backbone interact. energy: -0.147 local terms energy: -156.867724 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -562.374016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.374016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.695207 (E_RNA) where: Base-Base interactions energy: -400.714 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.313 local terms energy: -161.668063 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -29.591 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -559.029739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.029739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.353814 (E_RNA) where: Base-Base interactions energy: -407.546 where: short stacking energy: -160.314 Base-Backbone interact. energy: -0.008 local terms energy: -151.799550 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -29.694 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -49.295 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: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -528.002455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.002455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.782608 (E_RNA) where: Base-Base interactions energy: -391.955 where: short stacking energy: -150.567 Base-Backbone interact. energy: 0.743 local terms energy: -137.571093 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -562.097480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.097480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.456149 (E_RNA) where: Base-Base interactions energy: -413.957 where: short stacking energy: -166.877 Base-Backbone interact. energy: -0.004 local terms energy: -148.494983 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -513.693495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.693495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.516990 (E_RNA) where: Base-Base interactions energy: -379.124 where: short stacking energy: -140.855 Base-Backbone interact. energy: -0.679 local terms energy: -134.714772 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -33.866 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -489.836704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.342171 (E_RNA) where: Base-Base interactions energy: -360.461 where: short stacking energy: -136.423 Base-Backbone interact. energy: 0.528 local terms energy: -131.408867 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -462.535799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.535799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.405367 (E_RNA) where: Base-Base interactions energy: -336.464 where: short stacking energy: -125.974 Base-Backbone interact. energy: -0.723 local terms energy: -132.510585 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 6.870 (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: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -476.729819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.729819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.041255 (E_RNA) where: Base-Base interactions energy: -355.764 where: short stacking energy: -133.807 Base-Backbone interact. energy: -2.026 local terms energy: -120.251923 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -435.856564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.856564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.463659 (E_RNA) where: Base-Base interactions energy: -330.797 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.286 local terms energy: -108.380997 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -36.402 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: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -568.638632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.713131 (E_RNA) where: Base-Base interactions energy: -417.294 where: short stacking energy: -164.164 Base-Backbone interact. energy: -0.000 local terms energy: -153.032706 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -32.218 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -574.259483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.259483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.906670 (E_RNA) where: Base-Base interactions energy: -416.997 where: short stacking energy: -168.400 Base-Backbone interact. energy: -0.290 local terms energy: -157.619279 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.825 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -555.119908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.119908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.219400 (E_RNA) where: Base-Base interactions energy: -403.810 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.023 local terms energy: -151.386954 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -47.864 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -526.709001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.709001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.961161 (E_RNA) where: Base-Base interactions energy: -393.066 where: short stacking energy: -145.546 Base-Backbone interact. energy: 0.505 local terms energy: -134.400231 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -32.541 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: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -548.133371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.133371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.207252 (E_RNA) where: Base-Base interactions energy: -411.174 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.002 local terms energy: -137.030813 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -500.263647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.263647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.185308 (E_RNA) where: Base-Base interactions energy: -362.948 where: short stacking energy: -127.045 Base-Backbone interact. energy: -0.582 local terms energy: -137.655062 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -33.697 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: 226 Temperature: 1.200000 Total energy: -501.698225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.698225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.785480 (E_RNA) where: Base-Base interactions energy: -363.130 where: short stacking energy: -140.916 Base-Backbone interact. energy: -0.579 local terms energy: -140.076261 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -39.958 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -464.738905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.738905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.939707 (E_RNA) where: Base-Base interactions energy: -351.759 where: short stacking energy: -125.517 Base-Backbone interact. energy: 0.015 local terms energy: -120.561110 where: bonds (distance) C4'-P energy: -9.431 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -29.751 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.365 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -457.426071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.426071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.805509 (E_RNA) where: Base-Base interactions energy: -339.463 where: short stacking energy: -128.735 Base-Backbone interact. energy: -0.241 local terms energy: -119.100869 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -31.497 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -475.939349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.939349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.682314 (E_RNA) where: Base-Base interactions energy: -353.847 where: short stacking energy: -123.742 Base-Backbone interact. energy: -0.849 local terms energy: -121.986037 where: bonds (distance) C4'-P energy: -18.196 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -34.712 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: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -574.668132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.668132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.761423 (E_RNA) where: Base-Base interactions energy: -411.975 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.869 local terms energy: -162.117462 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.871 tors. eta vs tors. theta energy: -47.884 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -563.686534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.686534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.751424 (E_RNA) where: Base-Base interactions energy: -410.218 where: short stacking energy: -157.831 Base-Backbone interact. energy: -0.001 local terms energy: -155.658957 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -46.329 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -544.287663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.538708 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -147.547 Base-Backbone interact. energy: -0.163 local terms energy: -151.258229 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -44.153 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: 8 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -552.117717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.117717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.354251 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -156.931 Base-Backbone interact. energy: -0.928 local terms energy: -152.674202 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -519.169657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.169657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.363002 (E_RNA) where: Base-Base interactions energy: -382.489 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.228 local terms energy: -136.645929 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -27.506 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -487.395746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.395746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.579401 (E_RNA) where: Base-Base interactions energy: -359.538 where: short stacking energy: -130.561 Base-Backbone interact. energy: 0.199 local terms energy: -130.240893 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -30.690 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -485.021177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.021177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.711348 (E_RNA) where: Base-Base interactions energy: -356.056 where: short stacking energy: -125.664 Base-Backbone interact. energy: 0.221 local terms energy: -130.877234 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -478.058872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.058872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.306048 (E_RNA) where: Base-Base interactions energy: -355.724 where: short stacking energy: -131.666 Base-Backbone interact. energy: -1.317 local terms energy: -125.246410 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -446.627924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.627924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.830601 (E_RNA) where: Base-Base interactions energy: -341.001 where: short stacking energy: -122.661 Base-Backbone interact. energy: 0.868 local terms energy: -107.697546 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -30.868 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -446.598000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.598000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.768544 (E_RNA) where: Base-Base interactions energy: -331.770 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.966 local terms energy: -117.032651 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -575.995586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.125170 (E_RNA) where: Base-Base interactions energy: -414.884 where: short stacking energy: -166.821 Base-Backbone interact. energy: -0.464 local terms energy: -160.777908 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -49.921 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: 228 Temperature: 0.950000 Total energy: -581.352134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.352134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.754653 (E_RNA) where: Base-Base interactions energy: -413.494 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.001 local terms energy: -168.259643 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -51.454 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: 3, replica: 8 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -558.055663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.055663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.177323 (E_RNA) where: Base-Base interactions energy: -404.298 where: short stacking energy: -154.782 Base-Backbone interact. energy: -0.987 local terms energy: -152.891935 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -29.689 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -45.209 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -541.589530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.589530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.975432 (E_RNA) where: Base-Base interactions energy: -392.335 where: short stacking energy: -153.166 Base-Backbone interact. energy: -0.488 local terms energy: -149.152128 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -46.478 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: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -493.392992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.392992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.793242 (E_RNA) where: Base-Base interactions energy: -380.353 where: short stacking energy: -141.200 Base-Backbone interact. energy: -0.589 local terms energy: -112.851267 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -487.242392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.242392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827037 (E_RNA) where: Base-Base interactions energy: -354.516 where: short stacking energy: -131.411 Base-Backbone interact. energy: -0.289 local terms energy: -133.021080 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -35.893 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: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -488.388349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.388349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.532922 (E_RNA) where: Base-Base interactions energy: -356.008 where: short stacking energy: -136.663 Base-Backbone interact. energy: 4.920 local terms energy: -141.194343 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -473.294360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.294360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.430021 (E_RNA) where: Base-Base interactions energy: -350.389 where: short stacking energy: -126.818 Base-Backbone interact. energy: -0.601 local terms energy: -124.440546 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -7.462 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -477.638929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.696164 (E_RNA) where: Base-Base interactions energy: -335.873 where: short stacking energy: -129.613 Base-Backbone interact. energy: -0.786 local terms energy: -142.037509 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -437.818179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.818179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.931236 (E_RNA) where: Base-Base interactions energy: -316.706 where: short stacking energy: -114.215 Base-Backbone interact. energy: -0.185 local terms energy: -122.039772 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -30.107 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -579.734306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.734306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050876 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -166.202 Base-Backbone interact. energy: 0.576 local terms energy: -164.976609 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -35.092 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -46.869 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: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -574.662993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.662993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.831996 (E_RNA) where: Base-Base interactions energy: -418.568 where: short stacking energy: -167.632 Base-Backbone interact. energy: -0.364 local terms energy: -155.899729 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -46.832 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: 229 Temperature: 1.000000 Total energy: -563.020217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.020217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.324271 (E_RNA) where: Base-Base interactions energy: -407.297 where: short stacking energy: -161.079 Base-Backbone interact. energy: -0.259 local terms energy: -155.768365 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -529.361267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.361267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.288058 (E_RNA) where: Base-Base interactions energy: -386.389 where: short stacking energy: -146.620 Base-Backbone interact. energy: -0.114 local terms energy: -143.785110 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -27.222 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -547.763805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.763805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.152354 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -153.249 Base-Backbone interact. energy: -0.003 local terms energy: -158.832108 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -33.975 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -45.284 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -480.472199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.472199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.611420 (E_RNA) where: Base-Base interactions energy: -352.503 where: short stacking energy: -124.869 Base-Backbone interact. energy: -1.306 local terms energy: -128.106028 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -32.136 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -473.865030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.865030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.408299 (E_RNA) where: Base-Base interactions energy: -353.634 where: short stacking energy: -125.779 Base-Backbone interact. energy: -0.411 local terms energy: -120.363990 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -454.586606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.586606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.966667 (E_RNA) where: Base-Base interactions energy: -332.052 where: short stacking energy: -119.293 Base-Backbone interact. energy: 0.207 local terms energy: -124.122162 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -33.408 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: 229 Temperature: 1.300000 Total energy: -465.558443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.558443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.854405 (E_RNA) where: Base-Base interactions energy: -355.994 where: short stacking energy: -131.746 Base-Backbone interact. energy: 2.215 local terms energy: -117.075250 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -28.676 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: 10, replica: 3 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -442.458907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.458907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.130688 (E_RNA) where: Base-Base interactions energy: -325.744 where: short stacking energy: -117.049 Base-Backbone interact. energy: 1.921 local terms energy: -119.307678 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -29.757 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: 1, replica: 10 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -584.917148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.917148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.202635 (E_RNA) where: Base-Base interactions energy: -416.967 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.239 local terms energy: -167.996481 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -52.386 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: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -574.649071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.649071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.822677 (E_RNA) where: Base-Base interactions energy: -412.927 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.000 local terms energy: -161.895831 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -558.578499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.578499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.763623 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.575 local terms energy: -157.596107 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -46.381 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -534.699463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.699463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.138342 (E_RNA) where: Base-Base interactions energy: -391.278 where: short stacking energy: -144.647 Base-Backbone interact. energy: 0.850 local terms energy: -144.709906 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -34.932 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: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -555.250210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.250210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.536244 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -161.860 Base-Backbone interact. energy: -0.279 local terms energy: -150.817427 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -47.650 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -488.119990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.119990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.365198 (E_RNA) where: Base-Base interactions energy: -340.771 where: short stacking energy: -131.935 Base-Backbone interact. energy: -0.616 local terms energy: -150.504815 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -488.195036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.195036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.421838 (E_RNA) where: Base-Base interactions energy: -356.659 where: short stacking energy: -134.029 Base-Backbone interact. energy: 1.351 local terms energy: -134.113107 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -33.368 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -463.826336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.826336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.434583 (E_RNA) where: Base-Base interactions energy: -351.719 where: short stacking energy: -121.871 Base-Backbone interact. energy: -1.016 local terms energy: -111.699179 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -34.881 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: 9, replica: 3 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -471.305434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.305434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.827625 (E_RNA) where: Base-Base interactions energy: -342.905 where: short stacking energy: -119.949 Base-Backbone interact. energy: -0.414 local terms energy: -130.508499 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 2.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -457.696795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.696795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.694573 (E_RNA) where: Base-Base interactions energy: -350.915 where: short stacking energy: -131.915 Base-Backbone interact. energy: 3.574 local terms energy: -111.354240 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -584.916691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.916691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.079505 (E_RNA) where: Base-Base interactions energy: -421.514 where: short stacking energy: -172.277 Base-Backbone interact. energy: -0.005 local terms energy: -163.560552 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -53.012 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -570.528434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.528434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.647510 (E_RNA) where: Base-Base interactions energy: -403.183 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.083 local terms energy: -167.381343 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -50.724 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -550.055381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.055381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.254214 (E_RNA) where: Base-Base interactions energy: -395.382 where: short stacking energy: -155.684 Base-Backbone interact. energy: -0.024 local terms energy: -154.847915 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -47.670 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -555.205779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.205779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.272290 (E_RNA) where: Base-Base interactions energy: -395.700 where: short stacking energy: -155.737 Base-Backbone interact. energy: -0.005 local terms energy: -159.567070 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -33.970 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -46.408 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -516.720658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.720658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.808111 (E_RNA) where: Base-Base interactions energy: -380.736 where: short stacking energy: -144.622 Base-Backbone interact. energy: 0.254 local terms energy: -136.326207 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -31.347 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -498.517651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.517651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.569435 (E_RNA) where: Base-Base interactions energy: -366.316 where: short stacking energy: -138.972 Base-Backbone interact. energy: 3.129 local terms energy: -137.460878 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -35.908 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -463.100409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.100409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.856055 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -128.110 Base-Backbone interact. energy: 1.367 local terms energy: -128.687323 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -32.573 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: 8, replica: 3 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -461.309738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.309738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.320583 (E_RNA) where: Base-Base interactions energy: -336.789 where: short stacking energy: -126.153 Base-Backbone interact. energy: 1.162 local terms energy: -126.693253 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -32.589 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -450.866610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.866610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.442311 (E_RNA) where: Base-Base interactions energy: -334.855 where: short stacking energy: -112.896 Base-Backbone interact. energy: 1.265 local terms energy: -117.851363 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -31.254 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -459.540182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.540182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.124974 (E_RNA) where: Base-Base interactions energy: -356.697 where: short stacking energy: -128.189 Base-Backbone interact. energy: 3.147 local terms energy: -106.574655 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -28.054 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -580.585797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.585797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.901349 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -164.940 Base-Backbone interact. energy: -0.157 local terms energy: -170.294840 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -34.261 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.873 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: 232 Temperature: 0.950000 Total energy: -576.325248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.325248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358636 (E_RNA) where: Base-Base interactions energy: -418.270 where: short stacking energy: -167.424 Base-Backbone interact. energy: -0.123 local terms energy: -157.965713 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -49.689 Dist. restrs. and SS energy: 0.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -556.647910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.647910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.866620 (E_RNA) where: Base-Base interactions energy: -401.084 where: short stacking energy: -157.696 Base-Backbone interact. energy: -0.213 local terms energy: -155.569527 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.856 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: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -554.099257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.099257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.302493 (E_RNA) where: Base-Base interactions energy: -397.326 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.002 local terms energy: -157.250737 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -47.735 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -519.736474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.736474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.328914 (E_RNA) where: Base-Base interactions energy: -374.460 where: short stacking energy: -141.900 Base-Backbone interact. energy: -0.983 local terms energy: -144.885763 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -502.858142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.858142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.409315 (E_RNA) where: Base-Base interactions energy: -368.572 where: short stacking energy: -136.501 Base-Backbone interact. energy: 0.416 local terms energy: -135.252953 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -31.336 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -36.989 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -478.556198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.556198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.645931 (E_RNA) where: Base-Base interactions energy: -344.022 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.298 local terms energy: -135.325904 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -27.226 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -34.629 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: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -482.169052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.169052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.373771 (E_RNA) where: Base-Base interactions energy: -348.010 where: short stacking energy: -128.619 Base-Backbone interact. energy: -2.029 local terms energy: -133.334758 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -480.646988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.646988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.159614 (E_RNA) where: Base-Base interactions energy: -360.166 where: short stacking energy: -128.490 Base-Backbone interact. energy: 4.734 local terms energy: -125.727466 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -34.258 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -454.372835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.372835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.237126 (E_RNA) where: Base-Base interactions energy: -333.850 where: short stacking energy: -126.851 Base-Backbone interact. energy: 0.598 local terms energy: -122.985278 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -577.064874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.064874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.209903 (E_RNA) where: Base-Base interactions energy: -409.992 where: short stacking energy: -157.723 Base-Backbone interact. energy: -0.000 local terms energy: -167.549125 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -29.343 tors. eta vs tors. theta energy: -45.120 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -566.342626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.342626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.417931 (E_RNA) where: Base-Base interactions energy: -414.684 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.001 local terms energy: -151.732963 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -46.483 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: 233 Temperature: 1.000000 Total energy: -551.406607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.406607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.530773 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.002 local terms energy: -152.255809 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -31.450 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -535.381775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.381775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.447304 (E_RNA) where: Base-Base interactions energy: -393.621 where: short stacking energy: -152.461 Base-Backbone interact. energy: -1.357 local terms energy: -140.469465 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -538.070418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.070418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.175466 (E_RNA) where: Base-Base interactions energy: -398.612 where: short stacking energy: -158.359 Base-Backbone interact. energy: -0.067 local terms energy: -139.496867 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -49.319 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -494.254482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.254482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.038100 (E_RNA) where: Base-Base interactions energy: -352.861 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.410 local terms energy: -141.767201 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -31.668 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -36.340 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: 7, replica: 4 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -490.262518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.262518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.706002 (E_RNA) where: Base-Base interactions energy: -353.460 where: short stacking energy: -136.153 Base-Backbone interact. energy: 0.065 local terms energy: -140.311517 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 3.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -461.650236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.650236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.046171 (E_RNA) where: Base-Base interactions energy: -340.787 where: short stacking energy: -119.695 Base-Backbone interact. energy: 0.763 local terms energy: -123.021736 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -32.480 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -458.036246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.036246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.243225 (E_RNA) where: Base-Base interactions energy: -345.323 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.280 local terms energy: -113.640841 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -439.756217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.756217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.784715 (E_RNA) where: Base-Base interactions energy: -319.871 where: short stacking energy: -121.864 Base-Backbone interact. energy: 0.283 local terms energy: -122.196830 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -33.506 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: 234 Temperature: 0.900000 Total energy: -578.305209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.305209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410755 (E_RNA) where: Base-Base interactions energy: -417.233 where: short stacking energy: -168.737 Base-Backbone interact. energy: -0.000 local terms energy: -161.177743 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -51.029 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: 234 Temperature: 0.950000 Total energy: -573.752494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.752494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.918940 (E_RNA) where: Base-Base interactions energy: -412.426 where: short stacking energy: -166.343 Base-Backbone interact. energy: -0.001 local terms energy: -161.543974 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -49.740 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -549.816510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.816510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.009541 (E_RNA) where: Base-Base interactions energy: -394.069 where: short stacking energy: -150.306 Base-Backbone interact. energy: -0.002 local terms energy: -155.938672 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.390 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -25.776 tors. eta vs tors. theta energy: -45.936 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -512.505231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.505231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.473437 (E_RNA) where: Base-Base interactions energy: -378.746 where: short stacking energy: -139.034 Base-Backbone interact. energy: 0.400 local terms energy: -136.128380 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -35.228 Dist. restrs. and SS energy: 1.968 (S_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: -488.637796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.637796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.710445 (E_RNA) where: Base-Base interactions energy: -368.413 where: short stacking energy: -139.532 Base-Backbone interact. energy: 3.582 local terms energy: -125.879517 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -527.172850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.172850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.631656 (E_RNA) where: Base-Base interactions energy: -383.844 where: short stacking energy: -148.645 Base-Backbone interact. energy: -0.031 local terms energy: -143.757030 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -42.860 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -487.063248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.063248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.858000 (E_RNA) where: Base-Base interactions energy: -354.237 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.308 local terms energy: -133.313096 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -35.194 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: 234 Temperature: 1.250000 Total energy: -465.462451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.462451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.735958 (E_RNA) where: Base-Base interactions energy: -342.965 where: short stacking energy: -127.787 Base-Backbone interact. energy: -0.729 local terms energy: -126.042211 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -30.902 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -467.891883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.891883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.398842 (E_RNA) where: Base-Base interactions energy: -336.690 where: short stacking energy: -123.454 Base-Backbone interact. energy: 2.562 local terms energy: -134.270859 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -33.383 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: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -450.302529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.302529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.593924 (E_RNA) where: Base-Base interactions energy: -331.725 where: short stacking energy: -125.406 Base-Backbone interact. energy: -0.068 local terms energy: -119.800892 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -577.856981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.856981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.994721 (E_RNA) where: Base-Base interactions energy: -417.330 where: short stacking energy: -169.301 Base-Backbone interact. energy: -0.278 local terms energy: -160.386094 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -51.001 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: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -555.659840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.659840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.071334 (E_RNA) where: Base-Base interactions energy: -405.244 where: short stacking energy: -157.878 Base-Backbone interact. energy: -0.088 local terms energy: -150.739784 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -48.426 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -560.045896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.045896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.104446 (E_RNA) where: Base-Base interactions energy: -404.488 where: short stacking energy: -166.186 Base-Backbone interact. energy: -0.125 local terms energy: -155.490898 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.000 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -484.924011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.924011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.989893 (E_RNA) where: Base-Base interactions energy: -354.180 where: short stacking energy: -128.620 Base-Backbone interact. energy: -0.976 local terms energy: -129.834240 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -29.241 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -511.026220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.026220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.385936 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -137.192 Base-Backbone interact. energy: 0.785 local terms energy: -135.156446 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -39.829 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: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -527.637904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.637904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697396 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -138.483 Base-Backbone interact. energy: -0.085 local terms energy: -151.110739 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -42.945 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -486.083690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.083690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.033421 (E_RNA) where: Base-Base interactions energy: -344.371 where: short stacking energy: -124.995 Base-Backbone interact. energy: -0.983 local terms energy: -143.679663 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -29.562 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -455.665593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.665593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.729913 (E_RNA) where: Base-Base interactions energy: -344.144 where: short stacking energy: -124.252 Base-Backbone interact. energy: -1.009 local terms energy: -111.576846 where: bonds (distance) C4'-P energy: -16.167 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -33.974 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -456.879133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.879133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.841826 (E_RNA) where: Base-Base interactions energy: -336.207 where: short stacking energy: -120.451 Base-Backbone interact. energy: -0.490 local terms energy: -123.144764 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -29.498 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -435.779233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.779233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.291577 (E_RNA) where: Base-Base interactions energy: -325.601 where: short stacking energy: -119.311 Base-Backbone interact. energy: 6.553 local terms energy: -117.243536 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -33.582 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -574.409871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.409871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.604993 (E_RNA) where: Base-Base interactions energy: -416.397 where: short stacking energy: -167.875 Base-Backbone interact. energy: -0.005 local terms energy: -158.202427 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.573 tors. eta vs tors. theta energy: -50.223 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -548.124955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.124955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.317205 (E_RNA) where: Base-Base interactions energy: -392.317 where: short stacking energy: -149.309 Base-Backbone interact. energy: -0.116 local terms energy: -155.884458 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -44.454 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -554.680338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.680338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.893271 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -163.794 Base-Backbone interact. energy: -0.007 local terms energy: -146.941161 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -47.692 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: 236 Temperature: 1.050000 Total energy: -501.286847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.286847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.419520 (E_RNA) where: Base-Base interactions energy: -363.516 where: short stacking energy: -136.230 Base-Backbone interact. energy: 1.315 local terms energy: -142.218778 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -542.727142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.727142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.975652 (E_RNA) where: Base-Base interactions energy: -397.745 where: short stacking energy: -154.380 Base-Backbone interact. energy: -0.043 local terms energy: -145.663201 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.187 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -503.660233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.660233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.228004 (E_RNA) where: Base-Base interactions energy: -377.561 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.342 local terms energy: -126.412206 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -489.409432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.409432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.454560 (E_RNA) where: Base-Base interactions energy: -345.596 where: short stacking energy: -127.063 Base-Backbone interact. energy: 1.936 local terms energy: -147.794359 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -452.234750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.234750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.611019 (E_RNA) where: Base-Base interactions energy: -332.519 where: short stacking energy: -132.386 Base-Backbone interact. energy: 1.512 local terms energy: -125.752169 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 4.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -474.295952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.295952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.017683 (E_RNA) where: Base-Base interactions energy: -350.292 where: short stacking energy: -133.788 Base-Backbone interact. energy: -0.557 local terms energy: -128.168146 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -20.275 tors. eta vs tors. theta energy: -38.648 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -427.718283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.718283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.573153 (E_RNA) where: Base-Base interactions energy: -319.760 where: short stacking energy: -118.474 Base-Backbone interact. energy: -0.109 local terms energy: -113.703829 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -19.625 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -14.314 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 5.855 (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: 237 Temperature: 0.900000 Total energy: -579.235940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.235940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.442450 (E_RNA) where: Base-Base interactions energy: -418.820 where: short stacking energy: -169.541 Base-Backbone interact. energy: -0.339 local terms energy: -160.282717 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -49.451 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: 237 Temperature: 0.950000 Total energy: -549.400933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.400933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.588824 (E_RNA) where: Base-Base interactions energy: -402.514 where: short stacking energy: -158.325 Base-Backbone interact. energy: -0.044 local terms energy: -147.030702 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -29.039 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.356 tors. eta vs tors. theta energy: -44.331 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -554.059241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.059241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.497947 (E_RNA) where: Base-Base interactions energy: -400.811 where: short stacking energy: -158.658 Base-Backbone interact. energy: -0.018 local terms energy: -153.669172 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -48.242 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: 4, replica: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -541.627294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.627294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.077440 (E_RNA) where: Base-Base interactions energy: -391.566 where: short stacking energy: -153.954 Base-Backbone interact. energy: -0.012 local terms energy: -150.499416 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -48.493 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: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -497.855105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.855105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.514722 (E_RNA) where: Base-Base interactions energy: -353.111 where: short stacking energy: -130.236 Base-Backbone interact. energy: 0.150 local terms energy: -145.554041 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -38.727 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: 5 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -496.311831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.311831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.072421 (E_RNA) where: Base-Base interactions energy: -369.876 where: short stacking energy: -139.480 Base-Backbone interact. energy: -2.064 local terms energy: -128.131565 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 3.761 (S_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: 237 Temperature: 1.200000 Total energy: -475.756742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.756742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.558700 (E_RNA) where: Base-Base interactions energy: -341.577 where: short stacking energy: -123.776 Base-Backbone interact. energy: -1.233 local terms energy: -137.748798 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -33.787 Dist. restrs. and SS energy: 4.802 (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: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -466.332383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.332383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.326846 (E_RNA) where: Base-Base interactions energy: -345.898 where: short stacking energy: -124.126 Base-Backbone interact. energy: 1.942 local terms energy: -124.370604 where: bonds (distance) C4'-P energy: -23.798 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -34.825 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -437.013841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.013841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.901070 (E_RNA) where: Base-Base interactions energy: -319.446 where: short stacking energy: -113.938 Base-Backbone interact. energy: 0.998 local terms energy: -119.452978 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -30.433 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: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -446.347561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.347561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.013057 (E_RNA) where: Base-Base interactions energy: -321.550 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.509 local terms energy: -126.953680 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -31.627 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -559.468396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.934323 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.002 local terms energy: -155.318344 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -46.914 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: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -577.425569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.425569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.568622 (E_RNA) where: Base-Base interactions energy: -410.801 where: short stacking energy: -164.466 Base-Backbone interact. energy: -0.001 local terms energy: -166.766949 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -557.320085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.320085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566362 (E_RNA) where: Base-Base interactions energy: -397.894 where: short stacking energy: -159.376 Base-Backbone interact. energy: -0.151 local terms energy: -159.521762 where: bonds (distance) C4'-P energy: -29.984 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -43.667 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -550.413064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.413064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.615859 (E_RNA) where: Base-Base interactions energy: -399.373 where: short stacking energy: -159.548 Base-Backbone interact. energy: -0.001 local terms energy: -151.241716 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -510.422765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.422765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.900233 (E_RNA) where: Base-Base interactions energy: -372.014 where: short stacking energy: -143.234 Base-Backbone interact. energy: 0.680 local terms energy: -140.566431 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.635 Dist. restrs. and SS energy: 1.477 (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: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -478.254857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.254857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.169105 (E_RNA) where: Base-Base interactions energy: -349.928 where: short stacking energy: -130.334 Base-Backbone interact. energy: 1.969 local terms energy: -132.210068 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -34.089 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -486.307557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.307557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.860240 (E_RNA) where: Base-Base interactions energy: -344.363 where: short stacking energy: -125.481 Base-Backbone interact. energy: 0.828 local terms energy: -144.324817 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -471.024119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.024119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.402365 (E_RNA) where: Base-Base interactions energy: -340.251 where: short stacking energy: -134.539 Base-Backbone interact. energy: -0.939 local terms energy: -132.213171 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -21.017 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 2.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -469.734004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.734004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.844571 (E_RNA) where: Base-Base interactions energy: -339.488 where: short stacking energy: -125.623 Base-Backbone interact. energy: 1.028 local terms energy: -132.384822 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -31.769 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -437.760769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.760769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.284352 (E_RNA) where: Base-Base interactions energy: -319.104 where: short stacking energy: -109.576 Base-Backbone interact. energy: -0.500 local terms energy: -119.680137 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -35.925 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: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -563.261795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.261795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.325502 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -156.654 Base-Backbone interact. energy: -0.134 local terms energy: -156.711369 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -46.424 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -573.942817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.942817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.088877 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -165.038 Base-Backbone interact. energy: -0.001 local terms energy: -169.280837 where: bonds (distance) C4'-P energy: -32.320 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -33.500 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -568.520001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.520001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707437 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -157.889 Base-Backbone interact. energy: -0.391 local terms energy: -160.455911 where: bonds (distance) C4'-P energy: -31.070 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -44.791 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -553.241057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.241057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.692097 (E_RNA) where: Base-Base interactions energy: -404.056 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.299 local terms energy: -149.337060 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -48.062 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -513.223303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.223303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.735071 (E_RNA) where: Base-Base interactions energy: -369.403 where: short stacking energy: -142.241 Base-Backbone interact. energy: -0.215 local terms energy: -144.116618 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -42.451 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -485.779588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.779588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.789491 (E_RNA) where: Base-Base interactions energy: -359.258 where: short stacking energy: -135.702 Base-Backbone interact. energy: 3.004 local terms energy: -130.535247 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -486.431370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.431370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.360818 (E_RNA) where: Base-Base interactions energy: -369.762 where: short stacking energy: -143.543 Base-Backbone interact. energy: -0.164 local terms energy: -119.033156 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -473.102210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.102210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.330096 (E_RNA) where: Base-Base interactions energy: -352.034 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.922 local terms energy: -120.439956 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -471.524198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.524198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.365621 (E_RNA) where: Base-Base interactions energy: -339.070 where: short stacking energy: -120.808 Base-Backbone interact. energy: -2.340 local terms energy: -130.955794 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -444.958213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.958213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.029825 (E_RNA) where: Base-Base interactions energy: -333.166 where: short stacking energy: -125.007 Base-Backbone interact. energy: -0.191 local terms energy: -114.671951 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -573.968358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.968358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.073425 (E_RNA) where: Base-Base interactions energy: -423.169 where: short stacking energy: -169.437 Base-Backbone interact. energy: -0.011 local terms energy: -150.894294 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -47.374 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -570.675834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.675834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.096374 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -164.442 Base-Backbone interact. energy: -0.037 local terms energy: -159.364910 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -30.393 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -47.844 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -562.723317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.723317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.141371 (E_RNA) where: Base-Base interactions energy: -407.493 where: short stacking energy: -160.528 Base-Backbone interact. energy: -0.001 local terms energy: -155.646528 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.291 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: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -555.441516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.441516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.681894 (E_RNA) where: Base-Base interactions energy: -400.927 where: short stacking energy: -155.703 Base-Backbone interact. energy: -0.274 local terms energy: -154.481265 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -521.844440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.844440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.530373 (E_RNA) where: Base-Base interactions energy: -369.504 where: short stacking energy: -139.930 Base-Backbone interact. energy: -1.306 local terms energy: -151.720746 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -32.227 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -37.647 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: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -467.336715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.336715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.393004 (E_RNA) where: Base-Base interactions energy: -336.925 where: short stacking energy: -123.329 Base-Backbone interact. energy: -0.179 local terms energy: -131.289256 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -34.337 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: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -475.979550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.979550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.507440 (E_RNA) where: Base-Base interactions energy: -354.535 where: short stacking energy: -131.375 Base-Backbone interact. energy: -0.378 local terms energy: -126.678507 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -32.340 Dist. restrs. and SS energy: 5.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -465.105321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.105321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.280395 (E_RNA) where: Base-Base interactions energy: -349.348 where: short stacking energy: -127.413 Base-Backbone interact. energy: -0.543 local terms energy: -118.389268 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 3.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -440.606528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.606528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.983550 (E_RNA) where: Base-Base interactions energy: -332.789 where: short stacking energy: -129.001 Base-Backbone interact. energy: -0.013 local terms energy: -111.182378 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 3.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -442.526736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.526736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.156586 (E_RNA) where: Base-Base interactions energy: -322.866 where: short stacking energy: -114.169 Base-Backbone interact. energy: -0.184 local terms energy: -122.106579 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -581.608335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.935039 (E_RNA) where: Base-Base interactions energy: -418.048 where: short stacking energy: -168.415 Base-Backbone interact. energy: -0.613 local terms energy: -163.274552 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -559.919713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.919713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.163085 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -158.373 Base-Backbone interact. energy: -0.149 local terms energy: -160.724842 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -33.068 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -45.401 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -561.908275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.908275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.419752 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -159.740 Base-Backbone interact. energy: -0.005 local terms energy: -160.260042 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -30.231 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.380 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: 4, replica: 5 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -522.200991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.200991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.499805 (E_RNA) where: Base-Base interactions energy: -388.785 where: short stacking energy: -143.542 Base-Backbone interact. energy: -0.209 local terms energy: -133.505782 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -40.053 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: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -564.902608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.902608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.988690 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -163.972 Base-Backbone interact. energy: -0.243 local terms energy: -153.826337 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -504.528616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.528616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.028316 (E_RNA) where: Base-Base interactions energy: -368.857 where: short stacking energy: -139.929 Base-Backbone interact. energy: -1.342 local terms energy: -134.829122 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -33.109 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: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -478.782173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.782173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.900696 (E_RNA) where: Base-Base interactions energy: -343.669 where: short stacking energy: -122.690 Base-Backbone interact. energy: 1.833 local terms energy: -140.064505 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -38.824 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: 8, replica: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -481.890746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.890746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.790343 (E_RNA) where: Base-Base interactions energy: -359.969 where: short stacking energy: -131.617 Base-Backbone interact. energy: -1.529 local terms energy: -121.292973 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -433.393993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.393993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.751725 (E_RNA) where: Base-Base interactions energy: -315.750 where: short stacking energy: -129.921 Base-Backbone interact. energy: -1.539 local terms energy: -122.462947 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 6.358 (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: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -431.794720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.794720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.083660 (E_RNA) where: Base-Base interactions energy: -331.378 where: short stacking energy: -119.480 Base-Backbone interact. energy: 4.244 local terms energy: -107.950549 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 3.289 (S_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: 242 Temperature: 0.900000 Total energy: -575.480901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.618494 (E_RNA) where: Base-Base interactions energy: -419.705 where: short stacking energy: -168.636 Base-Backbone interact. energy: -0.002 local terms energy: -155.910923 where: bonds (distance) C4'-P energy: -26.730 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -51.556 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: 242 Temperature: 0.950000 Total energy: -572.501283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.501283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.962418 (E_RNA) where: Base-Base interactions energy: -413.113 where: short stacking energy: -171.355 Base-Backbone interact. energy: -0.004 local terms energy: -159.845845 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -47.437 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: 3, replica: 5 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -541.860144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.860144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.174144 (E_RNA) where: Base-Base interactions energy: -398.959 where: short stacking energy: -147.853 Base-Backbone interact. energy: -0.260 local terms energy: -142.955196 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -563.547555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.547555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955871 (E_RNA) where: Base-Base interactions energy: -401.896 where: short stacking energy: -158.949 Base-Backbone interact. energy: -0.668 local terms energy: -161.391644 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -50.771 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -558.883264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.204068 (E_RNA) where: Base-Base interactions energy: -401.678 where: short stacking energy: -160.748 Base-Backbone interact. energy: -0.052 local terms energy: -157.671619 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.407 tors. eta vs tors. theta energy: -48.775 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -495.324890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.324890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.594091 (E_RNA) where: Base-Base interactions energy: -361.156 where: short stacking energy: -135.009 Base-Backbone interact. energy: -0.281 local terms energy: -135.157256 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -502.962421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.962421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.478959 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -144.148 Base-Backbone interact. energy: -0.767 local terms energy: -124.580729 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -36.350 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: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -488.875593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.875593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.696733 (E_RNA) where: Base-Base interactions energy: -361.194 where: short stacking energy: -131.523 Base-Backbone interact. energy: 0.880 local terms energy: -129.383087 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -35.767 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: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -449.797883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.797883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.626515 (E_RNA) where: Base-Base interactions energy: -331.337 where: short stacking energy: -126.066 Base-Backbone interact. energy: 1.365 local terms energy: -127.192738 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.538 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -436.839754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.839754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.632102 (E_RNA) where: Base-Base interactions energy: -328.291 where: short stacking energy: -124.551 Base-Backbone interact. energy: -0.067 local terms energy: -111.273508 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -31.659 Dist. restrs. and SS energy: 2.792 (S_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: 243 Temperature: 0.900000 Total energy: -569.842314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.842314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.194521 (E_RNA) where: Base-Base interactions energy: -417.199 where: short stacking energy: -168.009 Base-Backbone interact. energy: -0.002 local terms energy: -152.993065 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -49.828 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: 10 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -572.699950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.699950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.958015 (E_RNA) where: Base-Base interactions energy: -418.234 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.000 local terms energy: -154.723191 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -26.748 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -527.107308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.107308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.623590 (E_RNA) where: Base-Base interactions energy: -389.170 where: short stacking energy: -147.509 Base-Backbone interact. energy: 0.531 local terms energy: -141.984695 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -37.508 Dist. restrs. and SS energy: 3.516 (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: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -558.486261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.486261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.554349 (E_RNA) where: Base-Base interactions energy: -401.937 where: short stacking energy: -151.670 Base-Backbone interact. energy: -0.157 local terms energy: -157.030630 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -47.138 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.571 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -544.120144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.120144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.474134 (E_RNA) where: Base-Base interactions energy: -382.031 where: short stacking energy: -150.845 Base-Backbone interact. energy: -0.122 local terms energy: -162.320613 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -26.974 tors. eta vs tors. theta energy: -46.847 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: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -493.923400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.923400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.070463 (E_RNA) where: Base-Base interactions energy: -372.636 where: short stacking energy: -142.086 Base-Backbone interact. energy: -0.819 local terms energy: -122.615950 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -35.541 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -457.452271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.452271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.846783 (E_RNA) where: Base-Base interactions energy: -332.566 where: short stacking energy: -120.838 Base-Backbone interact. energy: 1.913 local terms energy: -128.783211 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -456.048660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.048660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.862836 (E_RNA) where: Base-Base interactions energy: -331.264 where: short stacking energy: -114.108 Base-Backbone interact. energy: -0.720 local terms energy: -128.878280 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -29.968 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -30.664 Dist. restrs. and SS energy: 4.814 (S_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: -479.519464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.519464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.498261 (E_RNA) where: Base-Base interactions energy: -338.321 where: short stacking energy: -123.980 Base-Backbone interact. energy: -0.733 local terms energy: -141.444951 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -29.594 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -424.426728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.426728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.584213 (E_RNA) where: Base-Base interactions energy: -310.609 where: short stacking energy: -110.452 Base-Backbone interact. energy: 0.119 local terms energy: -116.094095 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -579.370340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.370340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.647248 (E_RNA) where: Base-Base interactions energy: -412.726 where: short stacking energy: -160.902 Base-Backbone interact. energy: -0.002 local terms energy: -166.919904 where: bonds (distance) C4'-P energy: -30.144 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -23.542 tors. eta vs tors. theta energy: -50.715 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -564.274303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.274303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.471158 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -158.114 Base-Backbone interact. energy: -0.650 local terms energy: -153.995921 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -46.006 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: 244 Temperature: 1.000000 Total energy: -567.284802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.284802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.540462 (E_RNA) where: Base-Base interactions energy: -409.167 where: short stacking energy: -167.672 Base-Backbone interact. energy: -0.480 local terms energy: -157.892813 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -47.805 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: 5 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -521.470957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.470957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.842568 (E_RNA) where: Base-Base interactions energy: -373.727 where: short stacking energy: -140.521 Base-Backbone interact. energy: -0.120 local terms energy: -149.995164 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 2.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -544.714850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.714850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.919585 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -160.239 Base-Backbone interact. energy: -0.012 local terms energy: -151.781163 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -494.514232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.514232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.000615 (E_RNA) where: Base-Base interactions energy: -360.897 where: short stacking energy: -141.563 Base-Backbone interact. energy: 1.475 local terms energy: -135.578806 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -36.119 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: 3 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -469.803580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.803580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.974195 (E_RNA) where: Base-Base interactions energy: -342.004 where: short stacking energy: -134.904 Base-Backbone interact. energy: -0.297 local terms energy: -130.673284 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 3.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -459.680361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.680361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.524360 (E_RNA) where: Base-Base interactions energy: -353.555 where: short stacking energy: -132.342 Base-Backbone interact. energy: -0.159 local terms energy: -106.810296 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -30.449 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: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -460.332333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.332333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.200424 (E_RNA) where: Base-Base interactions energy: -347.477 where: short stacking energy: -124.461 Base-Backbone interact. energy: 2.919 local terms energy: -118.333779 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -421.669433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.669433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.194509 (E_RNA) where: Base-Base interactions energy: -293.741 where: short stacking energy: -106.536 Base-Backbone interact. energy: -0.576 local terms energy: -133.876777 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 6.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -575.793378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.793378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.901501 (E_RNA) where: Base-Base interactions energy: -426.290 where: short stacking energy: -167.789 Base-Backbone interact. energy: -0.001 local terms energy: -151.789979 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.180 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -562.362614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.362614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.646279 (E_RNA) where: Base-Base interactions energy: -408.337 where: short stacking energy: -158.280 Base-Backbone interact. energy: -0.006 local terms energy: -154.302975 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -47.211 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -566.631457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.631457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.846822 (E_RNA) where: Base-Base interactions energy: -405.492 where: short stacking energy: -155.120 Base-Backbone interact. energy: -0.164 local terms energy: -161.190949 where: bonds (distance) C4'-P energy: -29.136 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -23.156 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -552.095103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.095103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.493751 (E_RNA) where: Base-Base interactions energy: -402.992 where: short stacking energy: -158.017 Base-Backbone interact. energy: -0.164 local terms energy: -149.394341 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -47.125 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -490.565533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.565533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.959101 (E_RNA) where: Base-Base interactions energy: -367.629 where: short stacking energy: -139.472 Base-Backbone interact. energy: 1.204 local terms energy: -126.534653 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -23.457 tors. eta vs tors. theta energy: -34.337 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -508.751495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.751495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.844110 (E_RNA) where: Base-Base interactions energy: -365.874 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.585 local terms energy: -144.384993 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -30.283 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -39.986 Dist. restrs. and SS energy: 2.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -462.741626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.741626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.338012 (E_RNA) where: Base-Base interactions energy: -333.657 where: short stacking energy: -127.116 Base-Backbone interact. energy: -0.830 local terms energy: -131.850455 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -450.260369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.260369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.388584 (E_RNA) where: Base-Base interactions energy: -327.130 where: short stacking energy: -121.054 Base-Backbone interact. energy: 1.460 local terms energy: -130.505836 where: bonds (distance) C4'-P energy: -25.273 bonds (distance) P-C4' energy: -29.099 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -33.987 Dist. restrs. and SS energy: 5.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -445.730730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.730730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.807678 (E_RNA) where: Base-Base interactions energy: -324.822 where: short stacking energy: -118.683 Base-Backbone interact. energy: -1.948 local terms energy: -122.037767 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -29.813 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: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -417.001747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.001747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.137386 (E_RNA) where: Base-Base interactions energy: -288.235 where: short stacking energy: -107.824 Base-Backbone interact. energy: -0.025 local terms energy: -131.878101 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -34.593 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: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -567.876838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.876838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263289 (E_RNA) where: Base-Base interactions energy: -401.605 where: short stacking energy: -155.145 Base-Backbone interact. energy: -0.000 local terms energy: -166.658420 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -30.765 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -27.319 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -583.153022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.153022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.318206 (E_RNA) where: Base-Base interactions energy: -416.175 where: short stacking energy: -160.683 Base-Backbone interact. energy: -0.001 local terms energy: -167.142616 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -51.996 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: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -563.704573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.704573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.842916 (E_RNA) where: Base-Base interactions energy: -408.776 where: short stacking energy: -164.659 Base-Backbone interact. energy: -0.148 local terms energy: -154.919841 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -47.803 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: 246 Temperature: 1.050000 Total energy: -551.380945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.380945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.591724 (E_RNA) where: Base-Base interactions energy: -398.079 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.713 local terms energy: -152.837082 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -497.244624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.244624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.966461 (E_RNA) where: Base-Base interactions energy: -363.277 where: short stacking energy: -136.005 Base-Backbone interact. energy: 0.910 local terms energy: -137.599313 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -512.215240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.215240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.574579 (E_RNA) where: Base-Base interactions energy: -383.908 where: short stacking energy: -147.907 Base-Backbone interact. energy: 1.678 local terms energy: -130.343940 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -38.560 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -494.692064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.692064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143578 (E_RNA) where: Base-Base interactions energy: -350.487 where: short stacking energy: -127.829 Base-Backbone interact. energy: -0.351 local terms energy: -147.305249 where: bonds (distance) C4'-P energy: -30.452 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 3.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -451.389561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.389561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.979101 (E_RNA) where: Base-Base interactions energy: -320.941 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.733 local terms energy: -131.304811 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -30.220 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -456.837341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.837341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.441524 (E_RNA) where: Base-Base interactions energy: -331.500 where: short stacking energy: -122.293 Base-Backbone interact. energy: -0.438 local terms energy: -129.503534 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 4.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -434.758699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.758699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.386906 (E_RNA) where: Base-Base interactions energy: -325.015 where: short stacking energy: -118.763 Base-Backbone interact. energy: -0.085 local terms energy: -111.287104 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -31.232 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: 1, replica: 2 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -577.338468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440930 (E_RNA) where: Base-Base interactions energy: -416.596 where: short stacking energy: -167.442 Base-Backbone interact. energy: -0.001 local terms energy: -160.843891 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -24.759 tors. eta vs tors. theta energy: -46.328 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -566.410930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630137 (E_RNA) where: Base-Base interactions energy: -400.847 where: short stacking energy: -158.957 Base-Backbone interact. energy: -0.014 local terms energy: -165.770026 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -568.019999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.019999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.448955 (E_RNA) where: Base-Base interactions energy: -404.407 where: short stacking energy: -164.162 Base-Backbone interact. energy: -0.409 local terms energy: -164.339122 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -53.302 Dist. restrs. and SS energy: 0.429 (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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -542.392785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.392785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.058291 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -152.733 Base-Backbone interact. energy: -0.027 local terms energy: -155.315907 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -27.630 tors. eta vs tors. theta energy: -45.750 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: 247 Temperature: 1.100000 Total energy: -495.290062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.290062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.722781 (E_RNA) where: Base-Base interactions energy: -364.611 where: short stacking energy: -138.221 Base-Backbone interact. energy: -1.581 local terms energy: -130.441489 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -35.864 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -505.433926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.433926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.080797 (E_RNA) where: Base-Base interactions energy: -376.841 where: short stacking energy: -132.600 Base-Backbone interact. energy: -0.799 local terms energy: -128.441222 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -493.909507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.909507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.419470 (E_RNA) where: Base-Base interactions energy: -373.439 where: short stacking energy: -137.176 Base-Backbone interact. energy: -0.786 local terms energy: -121.194303 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -32.013 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -445.892441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.892441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.877029 (E_RNA) where: Base-Base interactions energy: -333.271 where: short stacking energy: -121.955 Base-Backbone interact. energy: -0.124 local terms energy: -119.481491 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -35.583 Dist. restrs. and SS energy: 6.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -450.522966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.522966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.576764 (E_RNA) where: Base-Base interactions energy: -316.938 where: short stacking energy: -107.588 Base-Backbone interact. energy: 0.159 local terms energy: -134.798081 where: bonds (distance) C4'-P energy: -27.386 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -32.086 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -417.483829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.483829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.542208 (E_RNA) where: Base-Base interactions energy: -307.537 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.587 local terms energy: -112.418395 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -27.080 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -578.197894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.197894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.222383 (E_RNA) where: Base-Base interactions energy: -415.097 where: short stacking energy: -168.757 Base-Backbone interact. energy: -0.000 local terms energy: -163.124973 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -577.053408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.053408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.321229 (E_RNA) where: Base-Base interactions energy: -419.487 where: short stacking energy: -170.802 Base-Backbone interact. energy: -0.002 local terms energy: -157.831520 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -564.475120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.475120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.074842 (E_RNA) where: Base-Base interactions energy: -407.122 where: short stacking energy: -153.329 Base-Backbone interact. energy: -0.469 local terms energy: -157.483716 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -47.501 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: 4, replica: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -533.402131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.402131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.588482 (E_RNA) where: Base-Base interactions energy: -387.094 where: short stacking energy: -156.158 Base-Backbone interact. energy: -0.140 local terms energy: -146.354892 where: bonds (distance) C4'-P energy: -24.793 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -510.077148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.077148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.398817 (E_RNA) where: Base-Base interactions energy: -377.897 where: short stacking energy: -142.420 Base-Backbone interact. energy: 5.674 local terms energy: -138.175845 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -34.730 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -500.899939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.899939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.413991 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -139.569 Base-Backbone interact. energy: -1.147 local terms energy: -138.015186 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.628 tors. eta vs tors. theta energy: -39.372 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -494.988761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.988761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.578953 (E_RNA) where: Base-Base interactions energy: -365.848 where: short stacking energy: -139.972 Base-Backbone interact. energy: -0.226 local terms energy: -129.505263 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -452.853814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.853814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.931575 (E_RNA) where: Base-Base interactions energy: -330.995 where: short stacking energy: -120.116 Base-Backbone interact. energy: -0.436 local terms energy: -124.499952 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -452.086845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.086845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.839859 (E_RNA) where: Base-Base interactions energy: -331.182 where: short stacking energy: -120.845 Base-Backbone interact. energy: -1.156 local terms energy: -123.502084 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -31.399 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: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -394.124365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.124365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.698850 (E_RNA) where: Base-Base interactions energy: -299.426 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.190 local terms energy: -105.426614 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 7.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.344 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -576.595698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.870711 (E_RNA) where: Base-Base interactions energy: -422.078 where: short stacking energy: -171.241 Base-Backbone interact. energy: 1.087 local terms energy: -155.879303 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -49.825 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -576.425491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.425491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.606141 (E_RNA) where: Base-Base interactions energy: -409.121 where: short stacking energy: -161.599 Base-Backbone interact. energy: -0.001 local terms energy: -167.483721 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -31.471 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -27.551 tors. eta vs tors. theta energy: -47.468 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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -563.882154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295266 (E_RNA) where: Base-Base interactions energy: -400.269 where: short stacking energy: -165.627 Base-Backbone interact. energy: -0.000 local terms energy: -164.546426 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -32.853 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -560.010044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.010044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.133880 (E_RNA) where: Base-Base interactions energy: -400.698 where: short stacking energy: -159.527 Base-Backbone interact. energy: -0.285 local terms energy: -159.151754 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -494.063924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.063924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.832030 (E_RNA) where: Base-Base interactions energy: -364.059 where: short stacking energy: -142.294 Base-Backbone interact. energy: 0.943 local terms energy: -135.716092 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 4.768 (S_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: 249 Temperature: 1.150000 Total energy: -498.569311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.569311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.287236 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -141.466 Base-Backbone interact. energy: -0.161 local terms energy: -128.817435 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -35.729 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: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -470.451325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.451325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.673363 (E_RNA) where: Base-Base interactions energy: -345.345 where: short stacking energy: -125.728 Base-Backbone interact. energy: 4.440 local terms energy: -130.768151 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -22.874 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -461.094282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.094282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844119 (E_RNA) where: Base-Base interactions energy: -341.387 where: short stacking energy: -126.294 Base-Backbone interact. energy: 0.063 local terms energy: -121.445987 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -463.384226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.384226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.724300 (E_RNA) where: Base-Base interactions energy: -337.506 where: short stacking energy: -125.618 Base-Backbone interact. energy: -0.012 local terms energy: -133.206979 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -34.447 Dist. restrs. and SS energy: 7.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -396.353665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.353665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.660531 (E_RNA) where: Base-Base interactions energy: -291.691 where: short stacking energy: -111.210 Base-Backbone interact. energy: -1.903 local terms energy: -106.163749 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -31.948 Dist. restrs. and SS energy: 3.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -583.337016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.337016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.775480 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -168.662 Base-Backbone interact. energy: -0.004 local terms energy: -163.803065 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -575.536658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.635618 (E_RNA) where: Base-Base interactions energy: -409.590 where: short stacking energy: -161.359 Base-Backbone interact. energy: -0.001 local terms energy: -166.044732 where: bonds (distance) C4'-P energy: -30.457 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -49.971 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -572.881448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.881448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.005456 (E_RNA) where: Base-Base interactions energy: -413.177 where: short stacking energy: -165.668 Base-Backbone interact. energy: -0.361 local terms energy: -159.467459 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -49.326 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -556.395834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.395834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.916317 (E_RNA) where: Base-Base interactions energy: -399.999 where: short stacking energy: -159.801 Base-Backbone interact. energy: -0.001 local terms energy: -156.916086 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -34.255 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -47.862 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -519.789696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.789696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.553152 (E_RNA) where: Base-Base interactions energy: -380.662 where: short stacking energy: -143.953 Base-Backbone interact. energy: -0.322 local terms energy: -139.569171 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -34.605 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: 6, replica: 7 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -486.902348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.902348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.511520 (E_RNA) where: Base-Base interactions energy: -351.486 where: short stacking energy: -123.694 Base-Backbone interact. energy: 1.059 local terms energy: -139.083726 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -460.452384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.452384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.940053 (E_RNA) where: Base-Base interactions energy: -327.207 where: short stacking energy: -123.757 Base-Backbone interact. energy: 0.494 local terms energy: -137.752129 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 2.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.525 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -483.049412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.049412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.721042 (E_RNA) where: Base-Base interactions energy: -349.412 where: short stacking energy: -131.724 Base-Backbone interact. energy: 2.330 local terms energy: -137.639285 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -17.195 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -471.753595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.753595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.032602 (E_RNA) where: Base-Base interactions energy: -350.909 where: short stacking energy: -134.104 Base-Backbone interact. energy: -0.309 local terms energy: -124.815104 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -33.236 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: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -398.882467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.882467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.611707 (E_RNA) where: Base-Base interactions energy: -288.684 where: short stacking energy: -109.365 Base-Backbone interact. energy: -0.200 local terms energy: -115.727877 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -24.414 Dist. restrs. and SS energy: 5.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -578.864709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.864709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.991872 (E_RNA) where: Base-Base interactions energy: -413.566 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.007 local terms energy: -165.418810 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -51.418 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -569.083099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.083099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.578403 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.765 local terms energy: -157.451608 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -48.563 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -573.430115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.430115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.534165 (E_RNA) where: Base-Base interactions energy: -412.493 where: short stacking energy: -162.348 Base-Backbone interact. energy: -0.001 local terms energy: -161.040207 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -33.023 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -47.028 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -567.168864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.168864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.313426 (E_RNA) where: Base-Base interactions energy: -411.902 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.003 local terms energy: -155.408703 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -51.285 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -522.579682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.579682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.230008 (E_RNA) where: Base-Base interactions energy: -384.389 where: short stacking energy: -145.465 Base-Backbone interact. energy: 2.431 local terms energy: -141.272575 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -19.300 tors. eta vs tors. theta energy: -41.704 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -504.594429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.594429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.821185 (E_RNA) where: Base-Base interactions energy: -372.315 where: short stacking energy: -132.979 Base-Backbone interact. energy: -0.322 local terms energy: -132.183517 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -488.301644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.301644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.867047 (E_RNA) where: Base-Base interactions energy: -356.314 where: short stacking energy: -123.678 Base-Backbone interact. energy: 0.965 local terms energy: -137.031233 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -476.430315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.430315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.293692 (E_RNA) where: Base-Base interactions energy: -349.989 where: short stacking energy: -124.252 Base-Backbone interact. energy: -1.578 local terms energy: -126.726895 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 1.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -467.388123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.388123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.017588 (E_RNA) where: Base-Base interactions energy: -351.289 where: short stacking energy: -128.047 Base-Backbone interact. energy: 1.261 local terms energy: -117.989529 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -36.056 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -389.431479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.431479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.440695 (E_RNA) where: Base-Base interactions energy: -294.694 where: short stacking energy: -106.011 Base-Backbone interact. energy: -0.057 local terms energy: -96.689906 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 2.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -585.708944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867930 (E_RNA) where: Base-Base interactions energy: -412.061 where: short stacking energy: -167.654 Base-Backbone interact. energy: -0.052 local terms energy: -175.262387 where: bonds (distance) C4'-P energy: -33.951 bonds (distance) P-C4' energy: -31.561 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -49.013 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -574.818836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.947700 (E_RNA) where: Base-Base interactions energy: -406.875 where: short stacking energy: -162.048 Base-Backbone interact. energy: -0.009 local terms energy: -168.063333 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -50.807 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: 252 Temperature: 1.000000 Total energy: -575.110909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.110909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.174796 (E_RNA) where: Base-Base interactions energy: -416.621 where: short stacking energy: -169.863 Base-Backbone interact. energy: -0.162 local terms energy: -158.391314 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -46.923 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -564.576906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.674767 (E_RNA) where: Base-Base interactions energy: -415.458 where: short stacking energy: -164.396 Base-Backbone interact. energy: -0.001 local terms energy: -149.216184 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -21.593 tors. eta vs tors. theta energy: -49.048 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -514.451407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.451407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.651502 (E_RNA) where: Base-Base interactions energy: -378.273 where: short stacking energy: -144.902 Base-Backbone interact. energy: 2.012 local terms energy: -141.390939 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -36.694 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: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -503.256117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.256117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.659248 (E_RNA) where: Base-Base interactions energy: -371.389 where: short stacking energy: -137.879 Base-Backbone interact. energy: 1.969 local terms energy: -135.239233 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -468.361916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.361916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.213139 (E_RNA) where: Base-Base interactions energy: -354.533 where: short stacking energy: -130.765 Base-Backbone interact. energy: 2.327 local terms energy: -117.313714 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -467.937663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.937663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.551410 (E_RNA) where: Base-Base interactions energy: -338.226 where: short stacking energy: -133.382 Base-Backbone interact. energy: 0.656 local terms energy: -133.981734 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -28.293 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -32.876 Dist. restrs. and SS energy: 3.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -472.009777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.009777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.451071 (E_RNA) where: Base-Base interactions energy: -344.099 where: short stacking energy: -131.424 Base-Backbone interact. energy: -1.258 local terms energy: -129.094294 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -22.667 tors. eta vs tors. theta energy: -32.911 Dist. restrs. and SS energy: 2.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -419.458150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.458150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.096777 (E_RNA) where: Base-Base interactions energy: -314.803 where: short stacking energy: -110.759 Base-Backbone interact. energy: 0.942 local terms energy: -109.236518 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -27.971 Dist. restrs. and SS energy: 3.639 (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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -577.710582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.710582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.168236 (E_RNA) where: Base-Base interactions energy: -418.077 where: short stacking energy: -167.274 Base-Backbone interact. energy: -0.001 local terms energy: -160.398202 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -33.161 flat angles P-C4'-P energy: -25.287 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -565.066991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.066991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.465759 (E_RNA) where: Base-Base interactions energy: -415.325 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.345 local terms energy: -149.795672 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -565.676868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.676868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.821732 (E_RNA) where: Base-Base interactions energy: -410.379 where: short stacking energy: -163.669 Base-Backbone interact. energy: -0.007 local terms energy: -155.434897 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -48.797 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -546.066299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.066299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.536276 (E_RNA) where: Base-Base interactions energy: -402.410 where: short stacking energy: -156.853 Base-Backbone interact. energy: -0.124 local terms energy: -144.002821 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -48.605 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: 253 Temperature: 1.100000 Total energy: -522.786106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.786106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.385752 (E_RNA) where: Base-Base interactions energy: -387.015 where: short stacking energy: -148.613 Base-Backbone interact. energy: -0.177 local terms energy: -136.193178 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -494.833758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.833758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.054214 (E_RNA) where: Base-Base interactions energy: -367.312 where: short stacking energy: -141.775 Base-Backbone interact. energy: -0.334 local terms energy: -128.532332 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -475.856059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.856059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.744104 (E_RNA) where: Base-Base interactions energy: -341.043 where: short stacking energy: -128.482 Base-Backbone interact. energy: -0.821 local terms energy: -138.722694 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -38.575 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.843 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -500.167067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.167067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.575487 (E_RNA) where: Base-Base interactions energy: -373.871 where: short stacking energy: -137.303 Base-Backbone interact. energy: -0.523 local terms energy: -127.954172 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -34.743 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -453.605464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.605464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.568166 (E_RNA) where: Base-Base interactions energy: -329.580 where: short stacking energy: -120.071 Base-Backbone interact. energy: -0.497 local terms energy: -125.490464 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -34.797 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: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -404.498991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.498991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.033547 (E_RNA) where: Base-Base interactions energy: -290.451 where: short stacking energy: -115.485 Base-Backbone interact. energy: 0.307 local terms energy: -119.889275 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -29.040 Dist. restrs. and SS energy: 5.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -578.327805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.327805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.643766 (E_RNA) where: Base-Base interactions energy: -415.760 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.403 local terms energy: -162.480586 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -49.273 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -575.234433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.234433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.574017 (E_RNA) where: Base-Base interactions energy: -414.087 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.006 local terms energy: -161.481894 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -25.061 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -548.405128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.405128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.663293 (E_RNA) where: Base-Base interactions energy: -398.641 where: short stacking energy: -148.718 Base-Backbone interact. energy: -0.001 local terms energy: -150.021165 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -21.426 tors. eta vs tors. theta energy: -44.664 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: 2 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -549.242503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.242503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.558438 (E_RNA) where: Base-Base interactions energy: -401.829 where: short stacking energy: -157.870 Base-Backbone interact. energy: -0.002 local terms energy: -147.727885 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -47.848 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -520.997680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.997680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.448775 (E_RNA) where: Base-Base interactions energy: -372.597 where: short stacking energy: -133.704 Base-Backbone interact. energy: -1.273 local terms energy: -147.578762 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -28.060 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -494.150553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.150553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.898718 (E_RNA) where: Base-Base interactions energy: -359.105 where: short stacking energy: -130.267 Base-Backbone interact. energy: -0.941 local terms energy: -134.852793 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -33.472 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: 7, replica: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -483.201637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.201637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.440330 (E_RNA) where: Base-Base interactions energy: -350.561 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.035 local terms energy: -133.844133 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -476.934547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.934547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.619673 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -131.279 Base-Backbone interact. energy: -0.348 local terms energy: -126.620190 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 4.685 (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: 254 Temperature: 1.300000 Total energy: -407.986448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.986448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.295836 (E_RNA) where: Base-Base interactions energy: -293.110 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.136 local terms energy: -121.050133 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 6.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -468.963719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.963719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.517341 (E_RNA) where: Base-Base interactions energy: -350.190 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.466 local terms energy: -118.861396 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -31.706 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -572.703505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.703505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.218168 (E_RNA) where: Base-Base interactions energy: -411.538 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.001 local terms energy: -161.679876 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -26.684 tors. eta vs tors. theta energy: -45.983 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -575.984768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.984768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.370968 (E_RNA) where: Base-Base interactions energy: -409.335 where: short stacking energy: -160.588 Base-Backbone interact. energy: -0.002 local terms energy: -167.795192 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -555.040334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.040334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.277308 (E_RNA) where: Base-Base interactions energy: -397.049 where: short stacking energy: -156.275 Base-Backbone interact. energy: -0.170 local terms energy: -158.058469 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -48.860 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: 5 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -523.867813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.867813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.387397 (E_RNA) where: Base-Base interactions energy: -380.597 where: short stacking energy: -137.273 Base-Backbone interact. energy: 3.014 local terms energy: -146.803844 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -553.132589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.132589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.674864 (E_RNA) where: Base-Base interactions energy: -393.290 where: short stacking energy: -151.451 Base-Backbone interact. energy: -0.687 local terms energy: -159.697736 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -44.237 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: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -486.336747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.364544 (E_RNA) where: Base-Base interactions energy: -345.959 where: short stacking energy: -127.660 Base-Backbone interact. energy: -0.495 local terms energy: -145.453907 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 5.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -494.370389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.370389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.043032 (E_RNA) where: Base-Base interactions energy: -361.480 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.269 local terms energy: -133.293433 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -39.254 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: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -481.099026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.316822 (E_RNA) where: Base-Base interactions energy: -360.982 where: short stacking energy: -134.841 Base-Backbone interact. energy: 1.353 local terms energy: -124.040467 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -426.133365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.133365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.854011 (E_RNA) where: Base-Base interactions energy: -318.038 where: short stacking energy: -111.027 Base-Backbone interact. energy: -1.074 local terms energy: -109.742337 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -26.776 Dist. restrs. and SS energy: 2.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -485.827831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.827831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.482049 (E_RNA) where: Base-Base interactions energy: -362.770 where: short stacking energy: -129.294 Base-Backbone interact. energy: -0.908 local terms energy: -122.804326 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -31.642 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -560.042491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.042491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.455217 (E_RNA) where: Base-Base interactions energy: -405.193 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.001 local terms energy: -155.261719 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -573.379147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.379147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.533372 (E_RNA) where: Base-Base interactions energy: -414.203 where: short stacking energy: -165.658 Base-Backbone interact. energy: -0.001 local terms energy: -159.328897 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -51.605 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: 256 Temperature: 1.000000 Total energy: -565.241579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.241579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.804278 (E_RNA) where: Base-Base interactions energy: -404.013 where: short stacking energy: -160.936 Base-Backbone interact. energy: -0.067 local terms energy: -161.724362 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -34.864 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -51.079 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -541.482431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.482431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.911388 (E_RNA) where: Base-Base interactions energy: -392.833 where: short stacking energy: -151.183 Base-Backbone interact. energy: 0.740 local terms energy: -149.818753 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -32.754 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -40.844 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -543.201056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.201056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.656796 (E_RNA) where: Base-Base interactions energy: -392.942 where: short stacking energy: -155.697 Base-Backbone interact. energy: -0.041 local terms energy: -150.673450 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -475.954677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.954677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.372137 (E_RNA) where: Base-Base interactions energy: -350.773 where: short stacking energy: -133.483 Base-Backbone interact. energy: 3.447 local terms energy: -131.688043 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -29.460 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -33.324 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -489.302412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.302412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.829556 (E_RNA) where: Base-Base interactions energy: -360.315 where: short stacking energy: -133.687 Base-Backbone interact. energy: -0.646 local terms energy: -133.280944 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -491.871435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.208818 (E_RNA) where: Base-Base interactions energy: -367.788 where: short stacking energy: -134.162 Base-Backbone interact. energy: 0.147 local terms energy: -128.567990 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -33.416 Dist. restrs. and SS energy: 4.337 (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: 256 Temperature: 1.300000 Total energy: -451.402858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.402858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.548739 (E_RNA) where: Base-Base interactions energy: -321.262 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.567 local terms energy: -132.441815 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -20.855 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 2.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -417.365601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.365601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.241872 (E_RNA) where: Base-Base interactions energy: -304.287 where: short stacking energy: -119.276 Base-Backbone interact. energy: 0.166 local terms energy: -119.120573 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 5.876 (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: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -573.722497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.722497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.903146 (E_RNA) where: Base-Base interactions energy: -416.168 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.001 local terms energy: -157.733936 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -568.863798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.863798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.942081 (E_RNA) where: Base-Base interactions energy: -411.088 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.242 local terms energy: -157.612668 where: bonds (distance) C4'-P energy: -29.156 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -571.162386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.162386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.318388 (E_RNA) where: Base-Base interactions energy: -413.464 where: short stacking energy: -171.792 Base-Backbone interact. energy: -0.576 local terms energy: -157.278452 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -33.872 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -49.959 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: 257 Temperature: 1.050000 Total energy: -565.842974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.842974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.230513 (E_RNA) where: Base-Base interactions energy: -408.512 where: short stacking energy: -166.672 Base-Backbone interact. energy: -0.048 local terms energy: -157.671079 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -49.356 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -514.635744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.635744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.766335 (E_RNA) where: Base-Base interactions energy: -368.506 where: short stacking energy: -131.944 Base-Backbone interact. energy: -0.788 local terms energy: -146.472192 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.056 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -41.531 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -494.183960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.183960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.389360 (E_RNA) where: Base-Base interactions energy: -354.171 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.432 local terms energy: -144.594767 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 3.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -477.123870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.123870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.212803 (E_RNA) where: Base-Base interactions energy: -349.964 where: short stacking energy: -133.196 Base-Backbone interact. energy: 0.692 local terms energy: -129.941325 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -37.336 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -472.016991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.016991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.494530 (E_RNA) where: Base-Base interactions energy: -353.668 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.208 local terms energy: -123.618965 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 5.478 (S_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: 257 Temperature: 1.300000 Total energy: -478.154765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.154765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.385705 (E_RNA) where: Base-Base interactions energy: -357.316 where: short stacking energy: -128.375 Base-Backbone interact. energy: 2.678 local terms energy: -127.748004 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 4.231 (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: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -421.444922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.444922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.765431 (E_RNA) where: Base-Base interactions energy: -302.369 where: short stacking energy: -116.077 Base-Backbone interact. energy: 1.430 local terms energy: -126.826838 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.083 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 6.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -577.833850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.833850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.593963 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.297 local terms energy: -170.303755 where: bonds (distance) C4'-P energy: -29.627 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -34.663 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -52.578 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -562.124741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.124741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.339477 (E_RNA) where: Base-Base interactions energy: -401.132 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.003 local terms energy: -161.204460 where: bonds (distance) C4'-P energy: -29.215 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -31.244 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.765 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -572.037920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.037920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127445 (E_RNA) where: Base-Base interactions energy: -410.598 where: short stacking energy: -162.730 Base-Backbone interact. energy: -0.125 local terms energy: -161.404823 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -34.317 flat angles P-C4'-P energy: -25.086 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -557.983366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.983366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.354257 (E_RNA) where: Base-Base interactions energy: -403.742 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.006 local terms energy: -154.606277 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -48.029 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -498.922796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.922796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.748735 (E_RNA) where: Base-Base interactions energy: -372.920 where: short stacking energy: -141.353 Base-Backbone interact. energy: -0.224 local terms energy: -126.604698 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -34.676 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: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -522.270194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.270194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.914746 (E_RNA) where: Base-Base interactions energy: -375.542 where: short stacking energy: -140.711 Base-Backbone interact. energy: -1.418 local terms energy: -145.954577 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -40.839 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: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -470.792066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.792066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.937778 (E_RNA) where: Base-Base interactions energy: -337.981 where: short stacking energy: -125.086 Base-Backbone interact. energy: -0.036 local terms energy: -134.347586 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -470.875131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.875131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.405253 (E_RNA) where: Base-Base interactions energy: -342.211 where: short stacking energy: -130.731 Base-Backbone interact. energy: 0.021 local terms energy: -131.215111 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -28.594 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -31.418 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -466.034937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.034937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.193328 (E_RNA) where: Base-Base interactions energy: -340.416 where: short stacking energy: -132.192 Base-Backbone interact. energy: -2.414 local terms energy: -127.363501 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 4.158 (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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -420.585657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.585657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.026953 (E_RNA) where: Base-Base interactions energy: -312.369 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.565 local terms energy: -113.092432 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 5.441 (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: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -580.713569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.713569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.980888 (E_RNA) where: Base-Base interactions energy: -414.236 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.002 local terms energy: -166.743265 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -51.713 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -574.831386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.831386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.868434 (E_RNA) where: Base-Base interactions energy: -410.737 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.001 local terms energy: -164.130860 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -27.480 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -553.845006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.914252 (E_RNA) where: Base-Base interactions energy: -404.995 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.592 local terms energy: -148.327261 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -46.796 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: 259 Temperature: 1.050000 Total energy: -560.551604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.551604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.614508 (E_RNA) where: Base-Base interactions energy: -400.959 where: short stacking energy: -158.002 Base-Backbone interact. energy: -0.136 local terms energy: -159.519538 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -29.767 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.258 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -520.477175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.477175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.157391 (E_RNA) where: Base-Base interactions energy: -376.327 where: short stacking energy: -139.215 Base-Backbone interact. energy: -0.160 local terms energy: -145.670597 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -38.854 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -514.422233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.422233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.992552 (E_RNA) where: Base-Base interactions energy: -373.409 where: short stacking energy: -139.671 Base-Backbone interact. energy: 3.803 local terms energy: -145.386487 where: bonds (distance) C4'-P energy: -27.157 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -40.560 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: 259 Temperature: 1.200000 Total energy: -493.270067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.270067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.626549 (E_RNA) where: Base-Base interactions energy: -368.110 where: short stacking energy: -136.569 Base-Backbone interact. energy: -1.365 local terms energy: -126.799261 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 2.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -490.572861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.572861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.984213 (E_RNA) where: Base-Base interactions energy: -375.465 where: short stacking energy: -149.665 Base-Backbone interact. energy: -0.139 local terms energy: -115.715153 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -35.257 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -484.084847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.357731 (E_RNA) where: Base-Base interactions energy: -354.811 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.314 local terms energy: -129.232580 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -428.253786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.253786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.579046 (E_RNA) where: Base-Base interactions energy: -322.450 where: short stacking energy: -128.887 Base-Backbone interact. energy: 1.933 local terms energy: -111.061740 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -28.300 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -574.179202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.179202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.421992 (E_RNA) where: Base-Base interactions energy: -407.506 where: short stacking energy: -162.590 Base-Backbone interact. energy: -0.047 local terms energy: -166.868780 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.381 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: 10 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -575.065399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.360730 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -165.855 Base-Backbone interact. energy: -0.049 local terms energy: -162.849958 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -51.723 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -570.068513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.068513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.236993 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -164.286 Base-Backbone interact. energy: -0.129 local terms energy: -155.572693 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.124 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: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -550.999905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.436801 (E_RNA) where: Base-Base interactions energy: -409.524 where: short stacking energy: -163.047 Base-Backbone interact. energy: -0.009 local terms energy: -141.903588 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -494.553465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.553465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.719157 (E_RNA) where: Base-Base interactions energy: -359.259 where: short stacking energy: -135.268 Base-Backbone interact. energy: 1.381 local terms energy: -144.802665 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 4.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.961 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -514.453968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.453968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912701 (E_RNA) where: Base-Base interactions energy: -379.269 where: short stacking energy: -142.754 Base-Backbone interact. energy: -0.155 local terms energy: -135.488944 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -24.387 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -476.470346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.470346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.219887 (E_RNA) where: Base-Base interactions energy: -350.281 where: short stacking energy: -132.635 Base-Backbone interact. energy: 0.646 local terms energy: -131.033132 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.448 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -456.135343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.135343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.410484 (E_RNA) where: Base-Base interactions energy: -340.484 where: short stacking energy: -123.092 Base-Backbone interact. energy: 1.524 local terms energy: -123.794680 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 5.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -469.736232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.736232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.119137 (E_RNA) where: Base-Base interactions energy: -349.657 where: short stacking energy: -120.344 Base-Backbone interact. energy: 4.243 local terms energy: -127.705466 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 3.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -414.779880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.779880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.406261 (E_RNA) where: Base-Base interactions energy: -305.829 where: short stacking energy: -105.653 Base-Backbone interact. energy: -0.297 local terms energy: -111.279828 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -28.702 Dist. restrs. and SS energy: 2.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -572.931603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.931603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.384959 (E_RNA) where: Base-Base interactions energy: -421.424 where: short stacking energy: -175.118 Base-Backbone interact. energy: 0.318 local terms energy: -152.278877 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -570.882736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.882736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.993885 (E_RNA) where: Base-Base interactions energy: -409.427 where: short stacking energy: -162.986 Base-Backbone interact. energy: -0.023 local terms energy: -161.543739 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -30.881 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -51.187 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -559.158172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.158172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.477963 (E_RNA) where: Base-Base interactions energy: -404.649 where: short stacking energy: -162.316 Base-Backbone interact. energy: -0.001 local terms energy: -154.827243 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.739 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: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -551.111315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.111315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.921079 (E_RNA) where: Base-Base interactions energy: -396.426 where: short stacking energy: -155.307 Base-Backbone interact. energy: -1.163 local terms energy: -154.332482 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -497.227393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.846018 (E_RNA) where: Base-Base interactions energy: -354.928 where: short stacking energy: -130.665 Base-Backbone interact. energy: -1.587 local terms energy: -147.363402 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 2.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.032 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -492.342635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.342635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.069085 (E_RNA) where: Base-Base interactions energy: -364.698 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.791 local terms energy: -127.711848 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -489.790189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.790189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.461931 (E_RNA) where: Base-Base interactions energy: -359.939 where: short stacking energy: -138.573 Base-Backbone interact. energy: 0.597 local terms energy: -132.119588 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -480.605364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.605364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.586807 (E_RNA) where: Base-Base interactions energy: -358.870 where: short stacking energy: -131.465 Base-Backbone interact. energy: -0.222 local terms energy: -124.494748 where: bonds (distance) C4'-P energy: -13.723 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -38.143 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: 9, replica: 3 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -448.315829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.315829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.971309 (E_RNA) where: Base-Base interactions energy: -323.524 where: short stacking energy: -113.538 Base-Backbone interact. energy: 0.601 local terms energy: -127.048340 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -30.826 Dist. restrs. and SS energy: 1.655 (S_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: -419.318024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.318024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.091741 (E_RNA) where: Base-Base interactions energy: -307.624 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.578 local terms energy: -115.889074 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -13.675 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 4.774 (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: 262 Temperature: 0.900000 Total energy: -586.988109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.117095 (E_RNA) where: Base-Base interactions energy: -422.005 where: short stacking energy: -167.784 Base-Backbone interact. energy: -0.213 local terms energy: -164.899433 where: bonds (distance) C4'-P energy: -32.467 bonds (distance) P-C4' energy: -30.179 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -45.774 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: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -581.472132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.472132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.538952 (E_RNA) where: Base-Base interactions energy: -416.705 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.124 local terms energy: -164.709548 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -51.930 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: 262 Temperature: 1.000000 Total energy: -564.609010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.609010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.735518 (E_RNA) where: Base-Base interactions energy: -414.427 where: short stacking energy: -167.600 Base-Backbone interact. energy: -0.042 local terms energy: -150.266589 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -46.387 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -559.812153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.966247 (E_RNA) where: Base-Base interactions energy: -402.971 where: short stacking energy: -155.270 Base-Backbone interact. energy: -0.002 local terms energy: -157.585305 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -30.786 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -49.358 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -510.299535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.299535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.456781 (E_RNA) where: Base-Base interactions energy: -368.017 where: short stacking energy: -128.024 Base-Backbone interact. energy: -0.645 local terms energy: -144.358317 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -40.744 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -500.091108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.091108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.719971 (E_RNA) where: Base-Base interactions energy: -362.085 where: short stacking energy: -134.017 Base-Backbone interact. energy: -0.654 local terms energy: -138.980542 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 1.629 (S_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: 262 Temperature: 1.200000 Total energy: -484.080078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.080078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.500105 (E_RNA) where: Base-Base interactions energy: -354.038 where: short stacking energy: -137.863 Base-Backbone interact. energy: 0.380 local terms energy: -131.842254 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -39.362 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: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -483.801124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.801124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.292261 (E_RNA) where: Base-Base interactions energy: -354.872 where: short stacking energy: -133.397 Base-Backbone interact. energy: -1.036 local terms energy: -129.384263 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -35.421 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: 9, replica: 3 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -443.800692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.800692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.880457 (E_RNA) where: Base-Base interactions energy: -311.576 where: short stacking energy: -114.069 Base-Backbone interact. energy: -0.425 local terms energy: -134.530059 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -34.919 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -425.141783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.141783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.068697 (E_RNA) where: Base-Base interactions energy: -317.635 where: short stacking energy: -119.587 Base-Backbone interact. energy: 1.733 local terms energy: -112.166824 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -17.376 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -17.603 tors. eta vs tors. theta energy: -27.695 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: 1, replica: 10 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -583.454843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.454843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.908521 (E_RNA) where: Base-Base interactions energy: -411.217 where: short stacking energy: -158.895 Base-Backbone interact. energy: -0.000 local terms energy: -172.691383 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -570.650794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735059 (E_RNA) where: Base-Base interactions energy: -414.079 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.002 local terms energy: -156.654488 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.729 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -564.715064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.866527 (E_RNA) where: Base-Base interactions energy: -405.278 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.056 local terms energy: -159.532310 where: bonds (distance) C4'-P energy: -33.790 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -45.161 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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -559.244045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.244045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.515444 (E_RNA) where: Base-Base interactions energy: -394.963 where: short stacking energy: -150.685 Base-Backbone interact. energy: -0.004 local terms energy: -164.549064 where: bonds (distance) C4'-P energy: -29.837 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.035 tors. eta vs tors. theta energy: -47.162 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -505.080067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.328635 (E_RNA) where: Base-Base interactions energy: -362.370 where: short stacking energy: -135.413 Base-Backbone interact. energy: -1.169 local terms energy: -143.238009 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -27.517 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -505.393947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.393947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.759684 (E_RNA) where: Base-Base interactions energy: -368.037 where: short stacking energy: -138.517 Base-Backbone interact. energy: 1.406 local terms energy: -140.128182 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -36.640 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: 7, replica: 1 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -482.188372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.188372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.642942 (E_RNA) where: Base-Base interactions energy: -358.932 where: short stacking energy: -133.584 Base-Backbone interact. energy: 1.051 local terms energy: -128.728797 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.967 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -442.404293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.404293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.470378 (E_RNA) where: Base-Base interactions energy: -332.693 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.568 local terms energy: -111.209488 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 2.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -461.167563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.167563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.696157 (E_RNA) where: Base-Base interactions energy: -350.251 where: short stacking energy: -123.940 Base-Backbone interact. energy: 1.886 local terms energy: -113.330488 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -11.587 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -412.480185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.480185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.228775 (E_RNA) where: Base-Base interactions energy: -314.985 where: short stacking energy: -109.914 Base-Backbone interact. energy: 1.715 local terms energy: -101.958044 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -15.675 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -26.012 Dist. restrs. and SS energy: 2.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -578.071993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.071993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.333815 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.098 local terms energy: -163.283316 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -47.145 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -575.791331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.791331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.044315 (E_RNA) where: Base-Base interactions energy: -415.927 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.003 local terms energy: -160.114197 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -49.202 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -562.156187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.156187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241493 (E_RNA) where: Base-Base interactions energy: -408.793 where: short stacking energy: -161.255 Base-Backbone interact. energy: -0.002 local terms energy: -153.446213 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -47.577 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: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -557.418156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.418156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.767315 (E_RNA) where: Base-Base interactions energy: -391.983 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.008 local terms energy: -165.777011 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -33.417 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -46.752 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -524.215758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.215758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.334102 (E_RNA) where: Base-Base interactions energy: -376.255 where: short stacking energy: -151.623 Base-Backbone interact. energy: -0.607 local terms energy: -148.472470 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -39.285 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: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -509.408697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.408697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.031957 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -131.073 Base-Backbone interact. energy: -1.399 local terms energy: -152.217113 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.437 tors. eta vs tors. theta energy: -40.954 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -461.872217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.872217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.166049 (E_RNA) where: Base-Base interactions energy: -347.141 where: short stacking energy: -128.844 Base-Backbone interact. energy: 3.870 local terms energy: -121.895176 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 3.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -475.820661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.820661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.024978 (E_RNA) where: Base-Base interactions energy: -348.164 where: short stacking energy: -126.507 Base-Backbone interact. energy: 1.903 local terms energy: -130.763584 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -34.331 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -487.134182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.134182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.616498 (E_RNA) where: Base-Base interactions energy: -367.172 where: short stacking energy: -128.077 Base-Backbone interact. energy: 4.142 local terms energy: -124.586943 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -411.794297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.794297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.971136 (E_RNA) where: Base-Base interactions energy: -300.257 where: short stacking energy: -111.063 Base-Backbone interact. energy: 0.485 local terms energy: -116.198693 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -573.733489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.733489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.810115 (E_RNA) where: Base-Base interactions energy: -413.312 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.000 local terms energy: -160.498266 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -48.656 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: 265 Temperature: 0.950000 Total energy: -566.952800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.215313 (E_RNA) where: Base-Base interactions energy: -411.272 where: short stacking energy: -160.076 Base-Backbone interact. energy: -0.001 local terms energy: -157.238382 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -567.042856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.042856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.158927 (E_RNA) where: Base-Base interactions energy: -406.815 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.005 local terms energy: -160.338874 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -534.381887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.381887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.820665 (E_RNA) where: Base-Base interactions energy: -383.764 where: short stacking energy: -143.904 Base-Backbone interact. energy: 1.467 local terms energy: -152.524143 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -47.089 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: 265 Temperature: 1.100000 Total energy: -517.475738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.475738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.593025 (E_RNA) where: Base-Base interactions energy: -376.868 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.051 local terms energy: -141.674735 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -36.628 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -490.280077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.280077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.789993 (E_RNA) where: Base-Base interactions energy: -362.989 where: short stacking energy: -134.738 Base-Backbone interact. energy: 1.495 local terms energy: -132.751588 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -35.144 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -479.055004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.055004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.394462 (E_RNA) where: Base-Base interactions energy: -348.655 where: short stacking energy: -122.233 Base-Backbone interact. energy: -1.249 local terms energy: -131.490395 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 2.339 (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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -491.600579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.600579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.151171 (E_RNA) where: Base-Base interactions energy: -356.396 where: short stacking energy: -132.600 Base-Backbone interact. energy: -0.814 local terms energy: -134.941205 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -37.349 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: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -463.809337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.809337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.520674 (E_RNA) where: Base-Base interactions energy: -343.801 where: short stacking energy: -128.144 Base-Backbone interact. energy: -0.896 local terms energy: -121.823274 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 2.711 (S_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: -398.216310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.216310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.546396 (E_RNA) where: Base-Base interactions energy: -302.103 where: short stacking energy: -102.204 Base-Backbone interact. energy: -0.952 local terms energy: -102.491828 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -578.415923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.693840 (E_RNA) where: Base-Base interactions energy: -417.181 where: short stacking energy: -165.676 Base-Backbone interact. energy: -0.003 local terms energy: -161.510214 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -568.997419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.997419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.272095 (E_RNA) where: Base-Base interactions energy: -402.390 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.141 local terms energy: -166.741940 where: bonds (distance) C4'-P energy: -29.599 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -46.816 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -567.250694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.554129 (E_RNA) where: Base-Base interactions energy: -401.138 where: short stacking energy: -155.969 Base-Backbone interact. energy: -0.239 local terms energy: -168.293491 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -32.042 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -50.188 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -552.459785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.459785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.797437 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.006 local terms energy: -153.119176 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -48.980 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: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -482.608197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.608197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.648150 (E_RNA) where: Base-Base interactions energy: -357.487 where: short stacking energy: -132.919 Base-Backbone interact. energy: 4.214 local terms energy: -131.375041 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -33.436 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -509.867901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.867901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.243031 (E_RNA) where: Base-Base interactions energy: -372.052 where: short stacking energy: -139.635 Base-Backbone interact. energy: -2.007 local terms energy: -136.184068 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -490.512307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.512307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.324207 (E_RNA) where: Base-Base interactions energy: -359.299 where: short stacking energy: -136.161 Base-Backbone interact. energy: -1.596 local terms energy: -130.428435 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -450.347451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.347451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.286362 (E_RNA) where: Base-Base interactions energy: -332.198 where: short stacking energy: -116.365 Base-Backbone interact. energy: -1.754 local terms energy: -119.183348 where: bonds (distance) C4'-P energy: -19.968 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.849 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -474.589944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.589944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.815854 (E_RNA) where: Base-Base interactions energy: -347.633 where: short stacking energy: -126.757 Base-Backbone interact. energy: -0.052 local terms energy: -128.130714 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -35.667 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: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -399.652460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.652460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.557869 (E_RNA) where: Base-Base interactions energy: -287.159 where: short stacking energy: -97.973 Base-Backbone interact. energy: 1.169 local terms energy: -115.568588 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -578.692566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.692566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.829059 (E_RNA) where: Base-Base interactions energy: -415.768 where: short stacking energy: -166.149 Base-Backbone interact. energy: -0.001 local terms energy: -163.060348 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.587 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: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -580.651484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.651484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.085185 (E_RNA) where: Base-Base interactions energy: -424.675 where: short stacking energy: -167.552 Base-Backbone interact. energy: -0.002 local terms energy: -156.408205 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -582.665377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.665377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.976637 (E_RNA) where: Base-Base interactions energy: -421.546 where: short stacking energy: -169.096 Base-Backbone interact. energy: -0.320 local terms energy: -161.110398 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -27.238 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -561.565793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.565793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013469 (E_RNA) where: Base-Base interactions energy: -404.460 where: short stacking energy: -160.692 Base-Backbone interact. energy: -0.291 local terms energy: -157.262500 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -50.659 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -491.404165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.404165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.357508 (E_RNA) where: Base-Base interactions energy: -362.800 where: short stacking energy: -139.158 Base-Backbone interact. energy: -0.916 local terms energy: -130.641679 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 2.953 (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: 7 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -500.621911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.621911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.302065 (E_RNA) where: Base-Base interactions energy: -372.064 where: short stacking energy: -139.631 Base-Backbone interact. energy: 0.756 local terms energy: -129.994419 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -24.082 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -472.066721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.066721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.858267 (E_RNA) where: Base-Base interactions energy: -349.719 where: short stacking energy: -131.936 Base-Backbone interact. energy: 1.786 local terms energy: -126.039420 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -488.028574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.028574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.602535 (E_RNA) where: Base-Base interactions energy: -369.814 where: short stacking energy: -138.642 Base-Backbone interact. energy: 2.370 local terms energy: -121.158866 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -35.039 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -456.445232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.445232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.070471 (E_RNA) where: Base-Base interactions energy: -341.582 where: short stacking energy: -128.758 Base-Backbone interact. energy: 2.007 local terms energy: -123.243773 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 2.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.748 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -387.936384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.936384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.620848 (E_RNA) where: Base-Base interactions energy: -297.024 where: short stacking energy: -110.809 Base-Backbone interact. energy: 1.138 local terms energy: -100.734970 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -5.981 tors. eta vs tors. theta energy: -23.285 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: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -578.713370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.713370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.831911 (E_RNA) where: Base-Base interactions energy: -413.975 where: short stacking energy: -164.971 Base-Backbone interact. energy: -0.026 local terms energy: -164.977115 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -33.469 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -580.755229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.755229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.849048 (E_RNA) where: Base-Base interactions energy: -413.344 where: short stacking energy: -166.992 Base-Backbone interact. energy: 0.197 local terms energy: -167.702290 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -31.174 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -562.622125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.622125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.151407 (E_RNA) where: Base-Base interactions energy: -413.618 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.004 local terms energy: -149.529371 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -49.027 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: 6 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -561.409809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.409809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.628555 (E_RNA) where: Base-Base interactions energy: -408.620 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.001 local terms energy: -153.361889 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -503.107030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.150796 (E_RNA) where: Base-Base interactions energy: -365.514 where: short stacking energy: -141.388 Base-Backbone interact. energy: 2.842 local terms energy: -141.478423 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.874 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -501.952968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.952968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.922202 (E_RNA) where: Base-Base interactions energy: -366.527 where: short stacking energy: -137.721 Base-Backbone interact. energy: -0.648 local terms energy: -135.746788 where: bonds (distance) C4'-P energy: -21.251 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -500.603138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.603138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.661677 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -133.941 Base-Backbone interact. energy: -1.455 local terms energy: -141.270115 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 2.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -481.975794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.975794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.645042 (E_RNA) where: Base-Base interactions energy: -346.133 where: short stacking energy: -128.451 Base-Backbone interact. energy: -1.721 local terms energy: -136.621598 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -450.823456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.823456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.577177 (E_RNA) where: Base-Base interactions energy: -344.516 where: short stacking energy: -123.130 Base-Backbone interact. energy: 2.613 local terms energy: -111.281496 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -34.155 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -396.109146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.109146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.490368 (E_RNA) where: Base-Base interactions energy: -311.401 where: short stacking energy: -114.145 Base-Backbone interact. energy: -1.304 local terms energy: -90.784603 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -8.621 tors. eta vs tors. theta energy: -27.178 Dist. restrs. and SS energy: 7.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -573.879410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.879410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.079322 (E_RNA) where: Base-Base interactions energy: -412.768 where: short stacking energy: -166.162 Base-Backbone interact. energy: -0.048 local terms energy: -161.264039 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -24.672 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -570.879515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.156061 (E_RNA) where: Base-Base interactions energy: -410.774 where: short stacking energy: -168.531 Base-Backbone interact. energy: -0.297 local terms energy: -160.085235 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -568.807635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.807635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.896062 (E_RNA) where: Base-Base interactions energy: -410.515 where: short stacking energy: -165.202 Base-Backbone interact. energy: -0.001 local terms energy: -158.379645 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -48.077 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: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -546.790644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.790644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.037353 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -158.590 Base-Backbone interact. energy: -0.005 local terms energy: -156.195861 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -50.429 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -494.978728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.978728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.511731 (E_RNA) where: Base-Base interactions energy: -360.923 where: short stacking energy: -136.241 Base-Backbone interact. energy: -0.489 local terms energy: -135.099138 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -508.978210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.978210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.706846 (E_RNA) where: Base-Base interactions energy: -370.608 where: short stacking energy: -136.377 Base-Backbone interact. energy: -0.593 local terms energy: -138.505830 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -37.940 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: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -495.196661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.196661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.728877 (E_RNA) where: Base-Base interactions energy: -366.259 where: short stacking energy: -137.072 Base-Backbone interact. energy: -0.824 local terms energy: -129.645557 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -469.585229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.585229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.895526 (E_RNA) where: Base-Base interactions energy: -334.793 where: short stacking energy: -123.854 Base-Backbone interact. energy: -1.068 local terms energy: -138.429361 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 3.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -475.684985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.684985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.455216 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -138.458 Base-Backbone interact. energy: 5.537 local terms energy: -130.168557 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -396.458568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.458568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.964236 (E_RNA) where: Base-Base interactions energy: -296.603 where: short stacking energy: -98.338 Base-Backbone interact. energy: 0.209 local terms energy: -103.570432 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -27.166 flat angles P-C4'-P energy: -1.791 tors. eta vs tors. theta energy: -24.853 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -580.809369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.809369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.916016 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.167 local terms energy: -166.639571 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -34.510 flat angles P-C4'-P energy: -24.340 tors. eta vs tors. theta energy: -49.025 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: 270 Temperature: 0.950000 Total energy: -573.196489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.196489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.352468 (E_RNA) where: Base-Base interactions energy: -417.646 where: short stacking energy: -166.350 Base-Backbone interact. energy: -0.012 local terms energy: -155.694682 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -560.282611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.282611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.308341 (E_RNA) where: Base-Base interactions energy: -395.898 where: short stacking energy: -156.969 Base-Backbone interact. energy: -0.087 local terms energy: -164.323703 where: bonds (distance) C4'-P energy: -31.666 bonds (distance) P-C4' energy: -33.040 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -46.044 Dist. restrs. and SS energy: 0.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -553.647994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.137248 (E_RNA) where: Base-Base interactions energy: -402.888 where: short stacking energy: -162.445 Base-Backbone interact. energy: -0.013 local terms energy: -151.235848 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -522.071340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.071340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.779384 (E_RNA) where: Base-Base interactions energy: -389.191 where: short stacking energy: -152.458 Base-Backbone interact. energy: 3.925 local terms energy: -137.512781 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -463.953081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.953081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.052352 (E_RNA) where: Base-Base interactions energy: -351.806 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.588 local terms energy: -119.299031 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 7.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -486.240995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.240995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.179120 (E_RNA) where: Base-Base interactions energy: -350.213 where: short stacking energy: -131.370 Base-Backbone interact. energy: -0.790 local terms energy: -136.175948 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -475.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.953099 (E_RNA) where: Base-Base interactions energy: -349.849 where: short stacking energy: -129.517 Base-Backbone interact. energy: -0.647 local terms energy: -125.685505 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -478.168554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.168554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.203057 (E_RNA) where: Base-Base interactions energy: -345.737 where: short stacking energy: -131.281 Base-Backbone interact. energy: -1.965 local terms energy: -131.501076 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -34.478 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: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -374.445504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.445504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.957100 (E_RNA) where: Base-Base interactions energy: -278.404 where: short stacking energy: -101.807 Base-Backbone interact. energy: 0.073 local terms energy: -104.099569 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -20.659 Dist. restrs. and SS energy: 7.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -579.247274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.247274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.527888 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -175.876 Base-Backbone interact. energy: -0.164 local terms energy: -160.554286 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -569.671558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.671558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962133 (E_RNA) where: Base-Base interactions energy: -405.509 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.002 local terms energy: -164.451221 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -48.027 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: 271 Temperature: 1.000000 Total energy: -555.767761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.767761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.980916 (E_RNA) where: Base-Base interactions energy: -413.458 where: short stacking energy: -158.030 Base-Backbone interact. energy: -0.003 local terms energy: -142.519117 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -30.352 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -45.330 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: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -550.543635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.543635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610543 (E_RNA) where: Base-Base interactions energy: -402.705 where: short stacking energy: -156.115 Base-Backbone interact. energy: -0.444 local terms energy: -147.461376 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -21.270 tors. eta vs tors. theta energy: -44.242 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -513.205658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.205658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.038004 (E_RNA) where: Base-Base interactions energy: -378.395 where: short stacking energy: -137.043 Base-Backbone interact. energy: -1.264 local terms energy: -134.379258 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -34.962 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -495.940109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.940109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.175979 (E_RNA) where: Base-Base interactions energy: -362.905 where: short stacking energy: -143.913 Base-Backbone interact. energy: -0.412 local terms energy: -135.293286 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -43.167 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -503.694024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.694024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.287874 (E_RNA) where: Base-Base interactions energy: -364.840 where: short stacking energy: -134.733 Base-Backbone interact. energy: -0.471 local terms energy: -138.976398 where: bonds (distance) C4'-P energy: -21.752 bonds (distance) P-C4' energy: -31.863 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -482.090190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.090190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.550277 (E_RNA) where: Base-Base interactions energy: -365.550 where: short stacking energy: -136.522 Base-Backbone interact. energy: 4.984 local terms energy: -121.984318 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -465.137431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.137431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.306629 (E_RNA) where: Base-Base interactions energy: -335.753 where: short stacking energy: -126.162 Base-Backbone interact. energy: -1.768 local terms energy: -128.786043 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -37.421 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: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -344.966248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.966248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.570372 (E_RNA) where: Base-Base interactions energy: -268.990 where: short stacking energy: -98.006 Base-Backbone interact. energy: 0.489 local terms energy: -89.069148 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -14.547 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 12.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -583.436965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.436965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.718744 (E_RNA) where: Base-Base interactions energy: -420.562 where: short stacking energy: -169.276 Base-Backbone interact. energy: -0.002 local terms energy: -163.154747 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -566.714662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.714662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196946 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -155.807 Base-Backbone interact. energy: -0.010 local terms energy: -159.123231 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.907 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: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -558.605292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.605292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.864548 (E_RNA) where: Base-Base interactions energy: -412.749 where: short stacking energy: -166.618 Base-Backbone interact. energy: -0.009 local terms energy: -147.144926 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.039 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -557.324273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.324273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.713517 (E_RNA) where: Base-Base interactions energy: -396.521 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.127 local terms energy: -161.065467 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -23.601 tors. eta vs tors. theta energy: -46.311 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: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -493.994696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.994696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.734386 (E_RNA) where: Base-Base interactions energy: -357.022 where: short stacking energy: -129.032 Base-Backbone interact. energy: -1.151 local terms energy: -139.561607 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -511.751405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.751405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.841281 (E_RNA) where: Base-Base interactions energy: -380.338 where: short stacking energy: -147.463 Base-Backbone interact. energy: 1.279 local terms energy: -136.781726 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 4.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -492.158364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.158364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.436149 (E_RNA) where: Base-Base interactions energy: -354.345 where: short stacking energy: -131.854 Base-Backbone interact. energy: -1.621 local terms energy: -138.470300 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -33.242 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -454.140064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.140064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.799366 (E_RNA) where: Base-Base interactions energy: -329.458 where: short stacking energy: -120.379 Base-Backbone interact. energy: 0.084 local terms energy: -127.425098 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 2.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -457.459869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.459869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.070263 (E_RNA) where: Base-Base interactions energy: -342.318 where: short stacking energy: -126.035 Base-Backbone interact. energy: 1.456 local terms energy: -118.207498 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -31.709 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: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -370.051842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.051842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.060244 (E_RNA) where: Base-Base interactions energy: -274.835 where: short stacking energy: -102.765 Base-Backbone interact. energy: 0.380 local terms energy: -103.605662 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -23.941 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: 273 Temperature: 0.900000 Total energy: -584.902679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.902679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.059292 (E_RNA) where: Base-Base interactions energy: -421.602 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.002 local terms energy: -164.692034 where: bonds (distance) C4'-P energy: -29.804 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -30.337 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -575.682875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.682875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.850009 (E_RNA) where: Base-Base interactions energy: -414.260 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.044 local terms energy: -161.545394 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -49.473 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: 10 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -562.473241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.473241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.598489 (E_RNA) where: Base-Base interactions energy: -413.790 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.006 local terms energy: -148.802630 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -47.103 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -550.405058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.405058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.611345 (E_RNA) where: Base-Base interactions energy: -402.380 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.013 local terms energy: -148.218936 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -491.586941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.586941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.497617 (E_RNA) where: Base-Base interactions energy: -362.466 where: short stacking energy: -132.349 Base-Backbone interact. energy: -1.424 local terms energy: -128.607116 where: bonds (distance) C4'-P energy: -28.727 bonds (distance) P-C4' energy: -25.859 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -32.767 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -499.590784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.590784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.319422 (E_RNA) where: Base-Base interactions energy: -364.594 where: short stacking energy: -141.053 Base-Backbone interact. energy: 0.140 local terms energy: -135.864696 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -36.942 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: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -485.281473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.281473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.442838 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -133.957 Base-Backbone interact. energy: -0.016 local terms energy: -134.536257 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -474.994344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.994344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.021024 (E_RNA) where: Base-Base interactions energy: -358.661 where: short stacking energy: -131.291 Base-Backbone interact. energy: -1.588 local terms energy: -117.746445 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 2.027 (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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -462.811268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.811268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.518508 (E_RNA) where: Base-Base interactions energy: -339.437 where: short stacking energy: -127.322 Base-Backbone interact. energy: 3.853 local terms energy: -130.934041 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -24.681 tors. eta vs tors. theta energy: -32.632 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: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -357.692865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.692865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.453321 (E_RNA) where: Base-Base interactions energy: -249.679 where: short stacking energy: -96.785 Base-Backbone interact. energy: 0.262 local terms energy: -114.035563 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -27.826 flat angles C4'-P-C4' energy: -18.512 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -21.321 Dist. restrs. and SS energy: 5.760 (S_DIST_RNA) chem. 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: -574.817649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.817649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.133745 (E_RNA) where: Base-Base interactions energy: -416.393 where: short stacking energy: -164.206 Base-Backbone interact. energy: -0.169 local terms energy: -158.571251 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -50.424 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: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -579.677259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.909873 (E_RNA) where: Base-Base interactions energy: -414.279 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.118 local terms energy: -165.707944 where: bonds (distance) C4'-P energy: -30.893 bonds (distance) P-C4' energy: -35.646 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -563.442055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.442055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.726543 (E_RNA) where: Base-Base interactions energy: -405.465 where: short stacking energy: -155.603 Base-Backbone interact. energy: -0.044 local terms energy: -158.217876 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -562.998254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.998254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331476 (E_RNA) where: Base-Base interactions energy: -404.065 where: short stacking energy: -162.241 Base-Backbone interact. energy: -0.436 local terms energy: -158.831089 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -50.625 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: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -511.116860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.116860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.400562 (E_RNA) where: Base-Base interactions energy: -360.816 where: short stacking energy: -144.553 Base-Backbone interact. energy: -3.073 local terms energy: -150.511242 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -43.088 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: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -465.944660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.944660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.300653 (E_RNA) where: Base-Base interactions energy: -333.604 where: short stacking energy: -125.986 Base-Backbone interact. energy: -0.816 local terms energy: -135.917462 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -477.417847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.417847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552187 (E_RNA) where: Base-Base interactions energy: -345.830 where: short stacking energy: -133.116 Base-Backbone interact. energy: 0.064 local terms energy: -132.786193 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -37.661 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -495.091872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.091872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.175874 (E_RNA) where: Base-Base interactions energy: -367.063 where: short stacking energy: -136.599 Base-Backbone interact. energy: 0.561 local terms energy: -129.674224 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -38.103 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -456.105231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.105231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.896715 (E_RNA) where: Base-Base interactions energy: -341.849 where: short stacking energy: -130.927 Base-Backbone interact. energy: -0.481 local terms energy: -114.566067 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -31.295 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: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -380.970089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.970089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.163524 (E_RNA) where: Base-Base interactions energy: -279.611 where: short stacking energy: -102.078 Base-Backbone interact. energy: -0.403 local terms energy: -108.149606 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 7.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -586.502102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.502102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.885881 (E_RNA) where: Base-Base interactions energy: -416.894 where: short stacking energy: -169.966 Base-Backbone interact. energy: -0.001 local terms energy: -169.991010 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -52.818 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -579.035095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.035095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298751 (E_RNA) where: Base-Base interactions energy: -413.491 where: short stacking energy: -167.478 Base-Backbone interact. energy: -0.011 local terms energy: -165.796547 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.471 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -565.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.439837 (E_RNA) where: Base-Base interactions energy: -405.813 where: short stacking energy: -157.819 Base-Backbone interact. energy: -0.156 local terms energy: -159.470171 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -24.587 flat angles C4'-P-C4' energy: -32.883 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -551.944249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.944249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.060640 (E_RNA) where: Base-Base interactions energy: -405.622 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.293 local terms energy: -146.145789 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -517.654289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.654289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.472254 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -144.179 Base-Backbone interact. energy: 1.370 local terms energy: -140.524257 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -38.874 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -485.860866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.860866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.685901 (E_RNA) where: Base-Base interactions energy: -348.782 where: short stacking energy: -130.974 Base-Backbone interact. energy: -1.925 local terms energy: -139.045067 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 2.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -462.660063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.660063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.686994 (E_RNA) where: Base-Base interactions energy: -334.830 where: short stacking energy: -127.297 Base-Backbone interact. energy: 0.308 local terms energy: -131.164688 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -31.403 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -480.315894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.315894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.552528 (E_RNA) where: Base-Base interactions energy: -369.213 where: short stacking energy: -130.217 Base-Backbone interact. energy: 2.229 local terms energy: -115.568369 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -35.038 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: 275 Temperature: 1.300000 Total energy: -459.428609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.428609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.105642 (E_RNA) where: Base-Base interactions energy: -353.323 where: short stacking energy: -125.024 Base-Backbone interact. energy: 5.832 local terms energy: -112.614127 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -30.285 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: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -376.589432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.589432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.981490 (E_RNA) where: Base-Base interactions energy: -275.235 where: short stacking energy: -97.644 Base-Backbone interact. energy: 0.419 local terms energy: -111.793912 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -24.023 Dist. restrs. and SS energy: 8.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -580.994254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.994254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.318885 (E_RNA) where: Base-Base interactions energy: -420.491 where: short stacking energy: -171.537 Base-Backbone interact. energy: -0.000 local terms energy: -160.828002 where: bonds (distance) C4'-P energy: -23.255 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -51.650 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -578.564910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.564910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573274 (E_RNA) where: Base-Base interactions energy: -414.948 where: short stacking energy: -166.328 Base-Backbone interact. energy: -0.005 local terms energy: -163.619874 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -49.532 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -567.751487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.751487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.998823 (E_RNA) where: Base-Base interactions energy: -404.345 where: short stacking energy: -161.105 Base-Backbone interact. energy: -0.043 local terms energy: -163.610817 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.519 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -551.974726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.974726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349422 (E_RNA) where: Base-Base interactions energy: -387.146 where: short stacking energy: -158.213 Base-Backbone interact. energy: -0.575 local terms energy: -164.628125 where: bonds (distance) C4'-P energy: -30.537 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.863 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -510.870196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.870196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.463843 (E_RNA) where: Base-Base interactions energy: -370.754 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.603 local terms energy: -141.106263 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -39.355 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -480.516726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.516726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.259041 (E_RNA) where: Base-Base interactions energy: -345.394 where: short stacking energy: -137.966 Base-Backbone interact. energy: -0.963 local terms energy: -135.902443 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -35.577 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -37.574 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -504.648604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.648604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.766619 (E_RNA) where: Base-Base interactions energy: -362.259 where: short stacking energy: -136.282 Base-Backbone interact. energy: -0.284 local terms energy: -143.223572 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -38.246 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: 276 Temperature: 1.250000 Total energy: -469.725640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.725640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.540164 (E_RNA) where: Base-Base interactions energy: -342.516 where: short stacking energy: -128.515 Base-Backbone interact. energy: 4.533 local terms energy: -136.557576 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -22.794 tors. eta vs tors. theta energy: -37.254 Dist. restrs. and SS energy: 4.815 (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: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -463.163048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.163048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.741243 (E_RNA) where: Base-Base interactions energy: -338.651 where: short stacking energy: -118.770 Base-Backbone interact. energy: -0.305 local terms energy: -125.784783 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -25.636 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -32.351 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: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -371.275728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.275728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.964830 (E_RNA) where: Base-Base interactions energy: -268.632 where: short stacking energy: -104.362 Base-Backbone interact. energy: 0.976 local terms energy: -108.309016 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -23.083 Dist. restrs. and SS energy: 4.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -577.121803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.121803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.418887 (E_RNA) where: Base-Base interactions energy: -414.535 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.025 local terms energy: -163.644115 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -46.730 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -572.831115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.831115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.033889 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -164.171 Base-Backbone interact. energy: -0.006 local terms energy: -158.628856 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -45.436 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: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -565.012613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347653 (E_RNA) where: Base-Base interactions energy: -410.990 where: short stacking energy: -161.715 Base-Backbone interact. energy: -0.001 local terms energy: -154.356900 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -49.160 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: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -559.614865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.614865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.014185 (E_RNA) where: Base-Base interactions energy: -396.690 where: short stacking energy: -159.581 Base-Backbone interact. energy: -0.010 local terms energy: -163.313717 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -47.498 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -514.972785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.972785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.734477 (E_RNA) where: Base-Base interactions energy: -371.031 where: short stacking energy: -142.660 Base-Backbone interact. energy: -0.737 local terms energy: -143.966162 where: bonds (distance) C4'-P energy: -29.333 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -32.809 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -40.078 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: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -506.855135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.855135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.404408 (E_RNA) where: Base-Base interactions energy: -363.723 where: short stacking energy: -134.986 Base-Backbone interact. energy: -0.958 local terms energy: -143.722684 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.571 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 1.549 (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: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -471.512410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.512410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.881231 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -126.277 Base-Backbone interact. energy: 0.934 local terms energy: -126.535408 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -30.638 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: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -491.143114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.143114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.788751 (E_RNA) where: Base-Base interactions energy: -370.930 where: short stacking energy: -131.716 Base-Backbone interact. energy: -0.015 local terms energy: -120.843452 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -13.245 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -471.738049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.738049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.477488 (E_RNA) where: Base-Base interactions energy: -346.618 where: short stacking energy: -127.637 Base-Backbone interact. energy: 2.707 local terms energy: -128.566860 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.588 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -34.206 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: 10, replica: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -387.804578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.804578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.949638 (E_RNA) where: Base-Base interactions energy: -276.788 where: short stacking energy: -103.824 Base-Backbone interact. energy: -1.272 local terms energy: -116.889881 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -27.243 Dist. restrs. and SS energy: 7.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -574.687194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.687194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.904262 (E_RNA) where: Base-Base interactions energy: -419.143 where: short stacking energy: -167.658 Base-Backbone interact. energy: -0.001 local terms energy: -155.917644 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -23.893 tors. eta vs tors. theta energy: -46.116 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -571.453863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.505068 (E_RNA) where: Base-Base interactions energy: -411.172 where: short stacking energy: -166.471 Base-Backbone interact. energy: -0.001 local terms energy: -160.332133 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -47.207 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: 278 Temperature: 1.000000 Total energy: -555.960846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.206696 (E_RNA) where: Base-Base interactions energy: -391.708 where: short stacking energy: -156.034 Base-Backbone interact. energy: -0.004 local terms energy: -165.019130 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -47.571 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -556.107994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.283569 (E_RNA) where: Base-Base interactions energy: -402.164 where: short stacking energy: -161.125 Base-Backbone interact. energy: -0.240 local terms energy: -153.879766 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -33.160 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -47.673 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -515.447172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.447172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.108428 (E_RNA) where: Base-Base interactions energy: -373.473 where: short stacking energy: -144.579 Base-Backbone interact. energy: 2.635 local terms energy: -145.270497 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -40.606 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: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -500.289782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.289782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.309303 (E_RNA) where: Base-Base interactions energy: -360.283 where: short stacking energy: -141.131 Base-Backbone interact. energy: -0.335 local terms energy: -140.691321 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -475.065126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.065126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.205958 (E_RNA) where: Base-Base interactions energy: -344.795 where: short stacking energy: -125.466 Base-Backbone interact. energy: -0.231 local terms energy: -134.976047 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -461.995622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.995622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.411084 (E_RNA) where: Base-Base interactions energy: -336.311 where: short stacking energy: -127.143 Base-Backbone interact. energy: -1.342 local terms energy: -125.758319 where: bonds (distance) C4'-P energy: -12.435 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -38.053 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: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -388.855911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.855911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966765 (E_RNA) where: Base-Base interactions energy: -283.915 where: short stacking energy: -108.106 Base-Backbone interact. energy: 2.099 local terms energy: -114.151024 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 7.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -468.289023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.289023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.814168 (E_RNA) where: Base-Base interactions energy: -339.794 where: short stacking energy: -125.286 Base-Backbone interact. energy: 0.829 local terms energy: -131.075742 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -33.209 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -585.857361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.857361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.279320 (E_RNA) where: Base-Base interactions energy: -418.945 where: short stacking energy: -162.349 Base-Backbone interact. energy: -0.006 local terms energy: -167.327955 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -49.570 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -573.287941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.287941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.469629 (E_RNA) where: Base-Base interactions energy: -410.081 where: short stacking energy: -164.073 Base-Backbone interact. energy: -0.004 local terms energy: -163.384828 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -565.867747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.867747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.122385 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -164.247 Base-Backbone interact. energy: -0.005 local terms energy: -154.538826 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -32.210 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -19.677 tors. eta vs tors. theta energy: -48.168 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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -533.977972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.573275 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -139.304 Base-Backbone interact. energy: 1.179 local terms energy: -153.035705 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -40.940 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -545.114187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.114187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.573461 (E_RNA) where: Base-Base interactions energy: -394.687 where: short stacking energy: -149.918 Base-Backbone interact. energy: -0.036 local terms energy: -150.850592 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -27.953 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -22.514 tors. eta vs tors. theta energy: -46.579 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: 7 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -518.609791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.251900 (E_RNA) where: Base-Base interactions energy: -388.904 where: short stacking energy: -149.138 Base-Backbone interact. energy: 0.724 local terms energy: -131.072637 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -37.409 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: 7, replica: 3 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -470.111015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.111015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.395584 (E_RNA) where: Base-Base interactions energy: -347.541 where: short stacking energy: -124.503 Base-Backbone interact. energy: -0.988 local terms energy: -127.126192 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 4.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.260 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -475.198315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.198315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.622221 (E_RNA) where: Base-Base interactions energy: -333.838 where: short stacking energy: -119.332 Base-Backbone interact. energy: -1.638 local terms energy: -141.146060 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -33.815 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -400.262802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.262802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.290000 (E_RNA) where: Base-Base interactions energy: -291.681 where: short stacking energy: -99.207 Base-Backbone interact. energy: -1.133 local terms energy: -111.263941 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -27.789 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.787 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -462.842200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.842200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.950417 (E_RNA) where: Base-Base interactions energy: -341.172 where: short stacking energy: -127.621 Base-Backbone interact. energy: 1.041 local terms energy: -124.255489 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -35.067 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -577.730145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.730145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.052226 (E_RNA) where: Base-Base interactions energy: -417.847 where: short stacking energy: -166.701 Base-Backbone interact. energy: -0.001 local terms energy: -160.203625 where: bonds (distance) C4'-P energy: -30.291 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -50.745 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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -580.255847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.255847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.473934 (E_RNA) where: Base-Base interactions energy: -416.742 where: short stacking energy: -162.415 Base-Backbone interact. energy: -0.301 local terms energy: -163.709762 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -29.021 tors. eta vs tors. theta energy: -46.376 Dist. restrs. and SS energy: 0.218 (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: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -549.261458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.261458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.512524 (E_RNA) where: Base-Base interactions energy: -405.338 where: short stacking energy: -153.701 Base-Backbone interact. energy: -1.244 local terms energy: -142.930573 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -38.040 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: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -549.703330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.920972 (E_RNA) where: Base-Base interactions energy: -407.217 where: short stacking energy: -159.993 Base-Backbone interact. energy: -0.005 local terms energy: -142.699062 where: bonds (distance) C4'-P energy: -25.188 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -547.571254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.571254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.752392 (E_RNA) where: Base-Base interactions energy: -408.442 where: short stacking energy: -164.832 Base-Backbone interact. energy: 1.403 local terms energy: -140.713628 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -45.669 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -491.794145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.794145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.936664 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -137.170 Base-Backbone interact. energy: 3.246 local terms energy: -129.346906 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 2.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -484.140818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.140818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.243242 (E_RNA) where: Base-Base interactions energy: -355.464 where: short stacking energy: -134.342 Base-Backbone interact. energy: 0.374 local terms energy: -131.153744 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 2.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -461.815575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.815575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.450160 (E_RNA) where: Base-Base interactions energy: -351.217 where: short stacking energy: -129.851 Base-Backbone interact. energy: 1.968 local terms energy: -118.658711 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 4.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -462.984186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.984186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.976606 (E_RNA) where: Base-Base interactions energy: -348.742 where: short stacking energy: -128.351 Base-Backbone interact. energy: 0.289 local terms energy: -118.523803 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -33.632 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: 280 Temperature: 1.350000 Total energy: -378.571279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.571279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.740188 (E_RNA) where: Base-Base interactions energy: -274.128 where: short stacking energy: -105.318 Base-Backbone interact. energy: -0.154 local terms energy: -111.458573 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 7.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -582.834213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.834213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.957684 (E_RNA) where: Base-Base interactions energy: -417.002 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.022 local terms energy: -165.933693 where: bonds (distance) C4'-P energy: -27.053 bonds (distance) P-C4' energy: -31.134 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -47.802 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -573.255013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.255013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.050531 (E_RNA) where: Base-Base interactions energy: -403.852 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.002 local terms energy: -170.196211 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -48.327 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -532.254781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.254781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.891107 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -153.254 Base-Backbone interact. energy: -0.750 local terms energy: -138.479784 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -39.642 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: 4, replica: 2 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -560.333811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.333811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.009266 (E_RNA) where: Base-Base interactions energy: -403.280 where: short stacking energy: -159.734 Base-Backbone interact. energy: -0.160 local terms energy: -157.569795 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.671 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -48.399 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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -562.038959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.038959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.118229 (E_RNA) where: Base-Base interactions energy: -414.284 where: short stacking energy: -166.293 Base-Backbone interact. energy: -0.007 local terms energy: -147.827551 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -49.083 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -505.097022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.097022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.448774 (E_RNA) where: Base-Base interactions energy: -368.189 where: short stacking energy: -133.255 Base-Backbone interact. energy: 0.586 local terms energy: -137.845842 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -38.675 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: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -484.450160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.450160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.072955 (E_RNA) where: Base-Base interactions energy: -366.819 where: short stacking energy: -135.091 Base-Backbone interact. energy: -0.879 local terms energy: -117.374927 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -33.194 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -471.949476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.949476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.922423 (E_RNA) where: Base-Base interactions energy: -344.526 where: short stacking energy: -134.743 Base-Backbone interact. energy: 2.960 local terms energy: -131.355671 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -27.420 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -34.539 Dist. restrs. and SS energy: 0.973 (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: 3 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -470.344475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.344475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.329147 (E_RNA) where: Base-Base interactions energy: -358.298 where: short stacking energy: -142.030 Base-Backbone interact. energy: 3.142 local terms energy: -118.173824 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 2.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -368.950059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.950059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.182589 (E_RNA) where: Base-Base interactions energy: -269.688 where: short stacking energy: -106.486 Base-Backbone interact. energy: -0.233 local terms energy: -108.261210 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -28.624 Dist. restrs. and SS energy: 9.233 (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: 282 Temperature: 0.900000 Total energy: -582.167752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.213256 (E_RNA) where: Base-Base interactions energy: -418.554 where: short stacking energy: -168.494 Base-Backbone interact. energy: -0.153 local terms energy: -163.506156 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -50.057 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -569.492211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.492211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.017677 (E_RNA) where: Base-Base interactions energy: -413.884 where: short stacking energy: -170.403 Base-Backbone interact. energy: -0.005 local terms energy: -156.128933 where: bonds (distance) C4'-P energy: -29.790 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -50.303 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: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -551.249197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.249197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.813654 (E_RNA) where: Base-Base interactions energy: -390.957 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.002 local terms energy: -160.855003 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -29.536 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.578 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: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -529.852688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.852688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.359707 (E_RNA) where: Base-Base interactions energy: -378.454 where: short stacking energy: -138.718 Base-Backbone interact. energy: -1.230 local terms energy: -151.675081 where: bonds (distance) C4'-P energy: -28.101 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -38.839 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: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -551.360923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.360923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.586180 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -162.996 Base-Backbone interact. energy: -0.578 local terms energy: -147.669921 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -52.141 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: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -510.275874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.275874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.261755 (E_RNA) where: Base-Base interactions energy: -374.205 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.950 local terms energy: -136.106519 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.145 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -497.724141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.724141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.513888 (E_RNA) where: Base-Base interactions energy: -362.477 where: short stacking energy: -134.215 Base-Backbone interact. energy: 1.179 local terms energy: -139.216754 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -37.200 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: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -454.357180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.357180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.880900 (E_RNA) where: Base-Base interactions energy: -341.431 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.280 local terms energy: -114.170285 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -28.843 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: 9, replica: 3 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -475.347936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.347936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.936174 (E_RNA) where: Base-Base interactions energy: -360.928 where: short stacking energy: -129.517 Base-Backbone interact. energy: -1.068 local terms energy: -118.177275 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -353.730043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.730043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.623430 (E_RNA) where: Base-Base interactions energy: -259.277 where: short stacking energy: -90.296 Base-Backbone interact. energy: -0.661 local terms energy: -99.684729 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -5.507 tors. eta vs tors. theta energy: -16.553 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: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -576.940443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.940443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.478680 (E_RNA) where: Base-Base interactions energy: -413.873 where: short stacking energy: -164.586 Base-Backbone interact. energy: -0.003 local terms energy: -163.601971 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -46.242 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: 2, replica: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -568.072736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.072736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184343 (E_RNA) where: Base-Base interactions energy: -412.268 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.013 local terms energy: -155.902711 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -50.477 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: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -563.810581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.810581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.112938 (E_RNA) where: Base-Base interactions energy: -402.569 where: short stacking energy: -158.781 Base-Backbone interact. energy: -0.001 local terms energy: -161.543052 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -45.874 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -547.830951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.830951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.297882 (E_RNA) where: Base-Base interactions energy: -401.442 where: short stacking energy: -157.199 Base-Backbone interact. energy: -0.001 local terms energy: -146.855695 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -45.603 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -521.540607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.540607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.021520 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -141.799 Base-Backbone interact. energy: 0.225 local terms energy: -128.618421 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -37.548 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: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -523.090836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.090836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.067690 (E_RNA) where: Base-Base interactions energy: -373.777 where: short stacking energy: -140.534 Base-Backbone interact. energy: -1.076 local terms energy: -149.214543 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -490.675849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.675849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.276811 (E_RNA) where: Base-Base interactions energy: -365.769 where: short stacking energy: -142.754 Base-Backbone interact. energy: -2.020 local terms energy: -124.488009 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -462.929183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.929183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.443986 (E_RNA) where: Base-Base interactions energy: -340.890 where: short stacking energy: -132.681 Base-Backbone interact. energy: -0.046 local terms energy: -126.840830 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -439.233043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.233043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.420267 (E_RNA) where: Base-Base interactions energy: -319.177 where: short stacking energy: -105.100 Base-Backbone interact. energy: 0.397 local terms energy: -123.640335 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -29.255 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -372.336959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.336959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.855039 (E_RNA) where: Base-Base interactions energy: -272.225 where: short stacking energy: -103.501 Base-Backbone interact. energy: 3.293 local terms energy: -108.923637 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -21.743 Dist. restrs. and SS energy: 5.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -582.990769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.990769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.129280 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.001 local terms energy: -165.023713 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -50.604 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: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -569.846004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.916290 (E_RNA) where: Base-Base interactions energy: -421.572 where: short stacking energy: -164.327 Base-Backbone interact. energy: -0.002 local terms energy: -148.342993 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -564.601666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.601666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889834 (E_RNA) where: Base-Base interactions energy: -408.192 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.110 local terms energy: -156.944721 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -46.605 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -556.777528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.777528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.983406 (E_RNA) where: Base-Base interactions energy: -407.157 where: short stacking energy: -159.940 Base-Backbone interact. energy: -0.002 local terms energy: -149.824370 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -46.845 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -513.414386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.414386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.725970 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -141.503 Base-Backbone interact. energy: -1.211 local terms energy: -136.440425 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -37.138 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: 6, replica: 1 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -509.928240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.928240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.478117 (E_RNA) where: Base-Base interactions energy: -371.032 where: short stacking energy: -142.561 Base-Backbone interact. energy: 0.244 local terms energy: -139.689513 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -36.831 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: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -478.924150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.924150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.798100 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -132.148 Base-Backbone interact. energy: -1.926 local terms energy: -133.583483 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 5.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -489.750433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.750433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.422095 (E_RNA) where: Base-Base interactions energy: -355.138 where: short stacking energy: -135.405 Base-Backbone interact. energy: 1.073 local terms energy: -136.357123 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -38.266 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: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -469.266452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.266452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.875026 (E_RNA) where: Base-Base interactions energy: -339.384 where: short stacking energy: -132.181 Base-Backbone interact. energy: -0.660 local terms energy: -138.228809 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -39.965 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.399 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -370.453726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.453726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.728090 (E_RNA) where: Base-Base interactions energy: -279.399 where: short stacking energy: -104.637 Base-Backbone interact. energy: -0.212 local terms energy: -98.975123 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -11.607 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 5.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -584.445171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.646569 (E_RNA) where: Base-Base interactions energy: -426.952 where: short stacking energy: -170.325 Base-Backbone interact. energy: -0.042 local terms energy: -157.652927 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -50.712 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: 285 Temperature: 0.950000 Total energy: -568.233436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.233436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.898958 (E_RNA) where: Base-Base interactions energy: -405.319 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.002 local terms energy: -163.578262 where: bonds (distance) C4'-P energy: -28.156 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.818 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: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -560.190917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.190917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.361927 (E_RNA) where: Base-Base interactions energy: -404.924 where: short stacking energy: -161.518 Base-Backbone interact. energy: -0.007 local terms energy: -155.431149 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -46.892 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: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -560.617316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.617316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.671044 (E_RNA) where: Base-Base interactions energy: -398.099 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.002 local terms energy: -162.570084 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -47.816 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -529.518816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.518816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.086253 (E_RNA) where: Base-Base interactions energy: -402.722 where: short stacking energy: -156.156 Base-Backbone interact. energy: -0.155 local terms energy: -127.208600 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -495.897649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.897649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.942557 (E_RNA) where: Base-Base interactions energy: -361.805 where: short stacking energy: -138.064 Base-Backbone interact. energy: -0.102 local terms energy: -137.492803 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -460.700275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.700275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.276457 (E_RNA) where: Base-Base interactions energy: -342.762 where: short stacking energy: -128.119 Base-Backbone interact. energy: 1.031 local terms energy: -121.265641 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.720 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -483.572708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.572708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.337679 (E_RNA) where: Base-Base interactions energy: -352.819 where: short stacking energy: -131.685 Base-Backbone interact. energy: -1.634 local terms energy: -131.885051 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -461.834586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.834586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.381992 (E_RNA) where: Base-Base interactions energy: -351.257 where: short stacking energy: -126.895 Base-Backbone interact. energy: 0.240 local terms energy: -111.365457 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -33.470 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -361.116385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.116385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.676069 (E_RNA) where: Base-Base interactions energy: -267.889 where: short stacking energy: -97.040 Base-Backbone interact. energy: 1.633 local terms energy: -105.419563 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -12.600 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 10.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -585.956210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.956210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.339342 (E_RNA) where: Base-Base interactions energy: -422.068 where: short stacking energy: -169.404 Base-Backbone interact. energy: -0.280 local terms energy: -163.991461 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -566.508281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.508281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894020 (E_RNA) where: Base-Base interactions energy: -411.022 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.002 local terms energy: -156.101159 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -575.957582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.957582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.065626 (E_RNA) where: Base-Base interactions energy: -420.552 where: short stacking energy: -168.246 Base-Backbone interact. energy: -0.002 local terms energy: -155.512535 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -562.584744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.643763 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -161.037 Base-Backbone interact. energy: -0.004 local terms energy: -156.390866 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -31.724 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -485.306407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.306407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.442102 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -139.660 Base-Backbone interact. energy: 4.083 local terms energy: -132.649034 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -502.724555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.724555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.707971 (E_RNA) where: Base-Base interactions energy: -370.026 where: short stacking energy: -136.221 Base-Backbone interact. energy: 1.682 local terms energy: -136.363848 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -33.917 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -478.817457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.817457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.516536 (E_RNA) where: Base-Base interactions energy: -353.062 where: short stacking energy: -133.744 Base-Backbone interact. energy: -0.548 local terms energy: -125.907415 where: bonds (distance) C4'-P energy: -19.736 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -34.194 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: 8, replica: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -465.875480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.875480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.224942 (E_RNA) where: Base-Base interactions energy: -338.171 where: short stacking energy: -121.486 Base-Backbone interact. energy: -0.841 local terms energy: -128.426302 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -458.441671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.441671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.257124 (E_RNA) where: Base-Base interactions energy: -340.539 where: short stacking energy: -133.198 Base-Backbone interact. energy: 1.379 local terms energy: -122.097048 where: bonds (distance) C4'-P energy: -16.594 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -31.454 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -34.820 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: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -369.960413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.960413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.303042 (E_RNA) where: Base-Base interactions energy: -261.930 where: short stacking energy: -107.554 Base-Backbone interact. energy: -0.784 local terms energy: -115.903158 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 8.343 (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: 287 Temperature: 0.900000 Total energy: -576.045155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.045155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.308594 (E_RNA) where: Base-Base interactions energy: -414.917 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -161.390589 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.416 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -582.885955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.885955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.050930 (E_RNA) where: Base-Base interactions energy: -414.237 where: short stacking energy: -162.322 Base-Backbone interact. energy: -0.242 local terms energy: -168.572186 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -25.835 tors. eta vs tors. theta energy: -49.636 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: 287 Temperature: 1.000000 Total energy: -567.533573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.612103 (E_RNA) where: Base-Base interactions energy: -407.856 where: short stacking energy: -154.286 Base-Backbone interact. energy: -0.714 local terms energy: -159.042058 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -28.660 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -564.945575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.945575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.222634 (E_RNA) where: Base-Base interactions energy: -417.291 where: short stacking energy: -166.114 Base-Backbone interact. energy: -0.001 local terms energy: -147.930267 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -48.014 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -515.914199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.914199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.230449 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -145.870 Base-Backbone interact. energy: -0.484 local terms energy: -136.506486 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -504.629079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.629079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.414935 (E_RNA) where: Base-Base interactions energy: -365.310 where: short stacking energy: -135.376 Base-Backbone interact. energy: -0.181 local terms energy: -139.923536 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -40.251 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -486.036005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.036005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.625730 (E_RNA) where: Base-Base interactions energy: -352.151 where: short stacking energy: -124.091 Base-Backbone interact. energy: 0.752 local terms energy: -137.226557 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -479.819564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.819564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.370448 (E_RNA) where: Base-Base interactions energy: -360.588 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.730 local terms energy: -122.052280 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -36.354 Dist. restrs. and SS energy: 3.551 (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: 3 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -472.491217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.491217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.640103 (E_RNA) where: Base-Base interactions energy: -348.946 where: short stacking energy: -127.431 Base-Backbone interact. energy: 0.122 local terms energy: -123.816156 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -31.223 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -356.482743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.482743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.713312 (E_RNA) where: Base-Base interactions energy: -256.171 where: short stacking energy: -93.977 Base-Backbone interact. energy: -0.259 local terms energy: -108.441136 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -14.097 tors. eta vs tors. theta energy: -26.034 Dist. restrs. and SS energy: 8.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -577.369293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.369293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.512683 (E_RNA) where: Base-Base interactions energy: -413.887 where: short stacking energy: -161.188 Base-Backbone interact. energy: -0.002 local terms energy: -163.623524 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -31.448 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -49.289 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: 288 Temperature: 0.950000 Total energy: -567.852502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.058668 (E_RNA) where: Base-Base interactions energy: -407.491 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.001 local terms energy: -160.567090 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -548.050231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.050231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.339221 (E_RNA) where: Base-Base interactions energy: -398.962 where: short stacking energy: -153.838 Base-Backbone interact. energy: 0.366 local terms energy: -149.743065 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -44.478 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -544.566556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.566556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.837718 (E_RNA) where: Base-Base interactions energy: -401.482 where: short stacking energy: -159.779 Base-Backbone interact. energy: 0.222 local terms energy: -143.577364 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -25.600 tors. eta vs tors. theta energy: -46.012 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -522.076566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.076566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.480860 (E_RNA) where: Base-Base interactions energy: -376.284 where: short stacking energy: -145.136 Base-Backbone interact. energy: -1.196 local terms energy: -145.001703 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -515.200602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.322332 (E_RNA) where: Base-Base interactions energy: -380.218 where: short stacking energy: -142.773 Base-Backbone interact. energy: -1.183 local terms energy: -133.920862 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -38.433 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -493.048755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.048755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.819848 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -133.247 Base-Backbone interact. energy: -0.549 local terms energy: -137.868982 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -465.411873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.411873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.126840 (E_RNA) where: Base-Base interactions energy: -333.428 where: short stacking energy: -125.677 Base-Backbone interact. energy: -1.509 local terms energy: -134.189772 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 3.715 (S_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: 288 Temperature: 1.300000 Total energy: -454.328789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.328789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.709879 (E_RNA) where: Base-Base interactions energy: -338.050 where: short stacking energy: -127.476 Base-Backbone interact. energy: 0.691 local terms energy: -121.350663 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -364.384728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.384728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.546969 (E_RNA) where: Base-Base interactions energy: -275.151 where: short stacking energy: -80.727 Base-Backbone interact. energy: -0.686 local terms energy: -92.851173 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -23.298 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -592.351417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.351417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.918889 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -165.228 Base-Backbone interact. energy: -0.001 local terms energy: -176.695334 where: bonds (distance) C4'-P energy: -34.200 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -34.122 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -52.635 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -565.952819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.952819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.086734 (E_RNA) where: Base-Base interactions energy: -402.046 where: short stacking energy: -160.838 Base-Backbone interact. energy: -0.054 local terms energy: -163.986346 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -48.824 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: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -559.109326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.109326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.291000 (E_RNA) where: Base-Base interactions energy: -406.961 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.402 local terms energy: -151.927672 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -548.978900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.978900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.174837 (E_RNA) where: Base-Base interactions energy: -394.464 where: short stacking energy: -155.229 Base-Backbone interact. energy: -0.159 local terms energy: -154.551387 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -45.944 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: 4 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -517.145137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.145137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458618 (E_RNA) where: Base-Base interactions energy: -377.003 where: short stacking energy: -145.569 Base-Backbone interact. energy: -1.054 local terms energy: -139.902568 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -490.284596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.284596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.294700 (E_RNA) where: Base-Base interactions energy: -361.079 where: short stacking energy: -137.722 Base-Backbone interact. energy: -0.919 local terms energy: -131.297076 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -36.960 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: 7, replica: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -504.093344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.093344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561910 (E_RNA) where: Base-Base interactions energy: -365.270 where: short stacking energy: -134.646 Base-Backbone interact. energy: 0.698 local terms energy: -141.157413 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -481.373456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.373456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.338316 (E_RNA) where: Base-Base interactions energy: -358.393 where: short stacking energy: -133.610 Base-Backbone interact. energy: -0.298 local terms energy: -125.867050 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -473.005445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.005445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.632580 (E_RNA) where: Base-Base interactions energy: -352.736 where: short stacking energy: -129.641 Base-Backbone interact. energy: -1.413 local terms energy: -119.483114 where: bonds (distance) C4'-P energy: -15.120 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -334.674735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.674735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.362162 (E_RNA) where: Base-Base interactions energy: -245.750 where: short stacking energy: -94.124 Base-Backbone interact. energy: -0.277 local terms energy: -97.335173 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 8.687 (S_DIST_RNA) chem. 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: -580.337457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.337457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.523440 (E_RNA) where: Base-Base interactions energy: -412.271 where: short stacking energy: -165.885 Base-Backbone interact. energy: -0.006 local terms energy: -168.246295 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -34.356 flat angles C4'-P-C4' energy: -33.546 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -50.007 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -567.450936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.450936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.620523 (E_RNA) where: Base-Base interactions energy: -420.642 where: short stacking energy: -168.151 Base-Backbone interact. energy: -0.012 local terms energy: -146.966480 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -562.497530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.794657 (E_RNA) where: Base-Base interactions energy: -399.172 where: short stacking energy: -156.344 Base-Backbone interact. energy: -1.183 local terms energy: -162.440320 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -544.338923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.338923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.796501 (E_RNA) where: Base-Base interactions energy: -396.293 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.130 local terms energy: -148.373565 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -45.290 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -517.466507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.466507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.751265 (E_RNA) where: Base-Base interactions energy: -392.959 where: short stacking energy: -146.189 Base-Backbone interact. energy: 1.291 local terms energy: -126.083949 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -35.886 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -507.380685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.380685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.796160 (E_RNA) where: Base-Base interactions energy: -376.622 where: short stacking energy: -142.277 Base-Backbone interact. energy: -0.307 local terms energy: -130.867363 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -483.386352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.386352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.667243 (E_RNA) where: Base-Base interactions energy: -360.944 where: short stacking energy: -131.467 Base-Backbone interact. energy: -0.869 local terms energy: -121.854233 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -31.258 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: 8, replica: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -498.309628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.309628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.028517 (E_RNA) where: Base-Base interactions energy: -373.704 where: short stacking energy: -140.718 Base-Backbone interact. energy: -1.116 local terms energy: -124.208242 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -37.276 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: 290 Temperature: 1.300000 Total energy: -499.801684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.801684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.934042 (E_RNA) where: Base-Base interactions energy: -361.744 where: short stacking energy: -140.772 Base-Backbone interact. energy: 0.738 local terms energy: -139.928356 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -40.125 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: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -361.728434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.728434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.707701 (E_RNA) where: Base-Base interactions energy: -268.190 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.660 local terms energy: -101.374321 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 7.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -586.095429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.095429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.296150 (E_RNA) where: Base-Base interactions energy: -419.171 where: short stacking energy: -167.120 Base-Backbone interact. energy: -0.001 local terms energy: -167.830540 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -575.625839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.625839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.029475 (E_RNA) where: Base-Base interactions energy: -412.264 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.001 local terms energy: -163.764843 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -50.063 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -577.183346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.183346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.764615 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -160.365 Base-Backbone interact. energy: -0.104 local terms energy: -167.574662 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -51.183 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -529.261366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.261366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.901513 (E_RNA) where: Base-Base interactions energy: -385.963 where: short stacking energy: -149.417 Base-Backbone interact. energy: 1.248 local terms energy: -145.186890 where: bonds (distance) C4'-P energy: -23.595 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -554.020833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.020833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.123915 (E_RNA) where: Base-Base interactions energy: -391.127 where: short stacking energy: -149.945 Base-Backbone interact. energy: -0.029 local terms energy: -162.967855 where: bonds (distance) C4'-P energy: -28.748 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -46.599 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -495.165768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.165768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.176990 (E_RNA) where: Base-Base interactions energy: -354.103 where: short stacking energy: -131.528 Base-Backbone interact. energy: 2.730 local terms energy: -144.804326 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.989 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -500.996653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.996653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.813392 (E_RNA) where: Base-Base interactions energy: -369.964 where: short stacking energy: -141.054 Base-Backbone interact. energy: -0.742 local terms energy: -131.107399 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -477.413381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.413381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.740807 (E_RNA) where: Base-Base interactions energy: -344.891 where: short stacking energy: -129.430 Base-Backbone interact. energy: 1.945 local terms energy: -135.794832 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -38.714 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: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -471.181206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.181206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.837686 (E_RNA) where: Base-Base interactions energy: -354.212 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.443 local terms energy: -118.621979 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -33.172 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -335.432157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.432157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.237693 (E_RNA) where: Base-Base interactions energy: -248.076 where: short stacking energy: -99.362 Base-Backbone interact. energy: 2.774 local terms energy: -104.377305 where: bonds (distance) C4'-P energy: -16.718 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -21.715 Dist. restrs. and SS energy: 13.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -587.301072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.301072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421142 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -172.234 Base-Backbone interact. energy: -0.500 local terms energy: -164.436864 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -27.362 tors. eta vs tors. theta energy: -50.605 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: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -569.772649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.898681 (E_RNA) where: Base-Base interactions energy: -412.712 where: short stacking energy: -166.762 Base-Backbone interact. energy: -0.003 local terms energy: -157.183854 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -49.528 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -558.673629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.673629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.907633 (E_RNA) where: Base-Base interactions energy: -396.778 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.051 local terms energy: -162.078807 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -44.947 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -536.041852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.041852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.571121 (E_RNA) where: Base-Base interactions energy: -394.048 where: short stacking energy: -150.007 Base-Backbone interact. energy: 2.884 local terms energy: -145.407144 where: bonds (distance) C4'-P energy: -26.947 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -545.823160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.823160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.531853 (E_RNA) where: Base-Base interactions energy: -390.972 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.000 local terms energy: -155.559097 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -47.876 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -492.542963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.542963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.212674 (E_RNA) where: Base-Base interactions energy: -358.645 where: short stacking energy: -136.491 Base-Backbone interact. energy: 1.991 local terms energy: -136.558690 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -39.744 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: 1 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -486.339156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.339156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.074295 (E_RNA) where: Base-Base interactions energy: -357.522 where: short stacking energy: -137.184 Base-Backbone interact. energy: -0.513 local terms energy: -136.285899 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 6.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -493.461226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.461226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.145370 (E_RNA) where: Base-Base interactions energy: -360.999 where: short stacking energy: -139.177 Base-Backbone interact. energy: 1.342 local terms energy: -134.488230 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -38.631 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: 5 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -472.389645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.389645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.101534 (E_RNA) where: Base-Base interactions energy: -353.073 where: short stacking energy: -130.871 Base-Backbone interact. energy: -1.001 local terms energy: -121.028375 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 2.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -323.306312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.306312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.098619 (E_RNA) where: Base-Base interactions energy: -243.028 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.691 local terms energy: -92.380075 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -22.130 Dist. restrs. and SS energy: 12.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -577.766756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.766756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.180621 (E_RNA) where: Base-Base interactions energy: -416.525 where: short stacking energy: -167.685 Base-Backbone interact. energy: -0.200 local terms energy: -161.455787 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -50.638 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -564.637137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.905657 (E_RNA) where: Base-Base interactions energy: -408.411 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.003 local terms energy: -156.491504 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -543.473362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.473362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.653748 (E_RNA) where: Base-Base interactions energy: -391.779 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.014 local terms energy: -151.860816 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -44.399 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: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -564.173887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.173887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.743141 (E_RNA) where: Base-Base interactions energy: -407.590 where: short stacking energy: -161.189 Base-Backbone interact. energy: -0.327 local terms energy: -156.826366 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -34.477 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -52.603 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -516.137408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.137408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.602785 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -144.087 Base-Backbone interact. energy: -0.993 local terms energy: -131.256958 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -34.715 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -499.490142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.490142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.494329 (E_RNA) where: Base-Base interactions energy: -378.005 where: short stacking energy: -141.132 Base-Backbone interact. energy: -1.137 local terms energy: -121.352433 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -23.643 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -483.827470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.827470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.988566 (E_RNA) where: Base-Base interactions energy: -353.513 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.983 local terms energy: -131.203163 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.711 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -492.155633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.155633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.111296 (E_RNA) where: Base-Base interactions energy: -349.159 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.748 local terms energy: -143.203910 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -34.772 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: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -474.156943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.156943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.696192 (E_RNA) where: Base-Base interactions energy: -346.860 where: short stacking energy: -131.977 Base-Backbone interact. energy: -3.208 local terms energy: -127.628282 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -33.644 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -314.891747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.891747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.196232 (E_RNA) where: Base-Base interactions energy: -226.443 where: short stacking energy: -75.316 Base-Backbone interact. energy: 2.944 local terms energy: -107.697568 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -29.599 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -16.882 Dist. restrs. and SS energy: 16.304 (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: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -567.379321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.379321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.471119 (E_RNA) where: Base-Base interactions energy: -406.779 where: short stacking energy: -161.739 Base-Backbone interact. energy: -0.021 local terms energy: -160.671290 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -48.055 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -585.703258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.703258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.788770 (E_RNA) where: Base-Base interactions energy: -419.795 where: short stacking energy: -167.409 Base-Backbone interact. energy: -0.001 local terms energy: -165.992996 where: bonds (distance) C4'-P energy: -33.525 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -576.359422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.359422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.642449 (E_RNA) where: Base-Base interactions energy: -416.325 where: short stacking energy: -163.857 Base-Backbone interact. energy: -0.001 local terms energy: -160.316012 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -25.092 tors. eta vs tors. theta energy: -50.561 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -537.246769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.246769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.681808 (E_RNA) where: Base-Base interactions energy: -389.932 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.085 local terms energy: -147.664966 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -45.620 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -505.107346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.107346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.939241 (E_RNA) where: Base-Base interactions energy: -364.002 where: short stacking energy: -133.882 Base-Backbone interact. energy: -1.524 local terms energy: -140.413505 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -33.062 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: 6, replica: 1 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -485.944010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.944010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.024508 (E_RNA) where: Base-Base interactions energy: -358.088 where: short stacking energy: -126.596 Base-Backbone interact. energy: 3.113 local terms energy: -133.903172 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 2.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.854 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -488.706439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.706439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.394171 (E_RNA) where: Base-Base interactions energy: -356.967 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.765 local terms energy: -132.588271 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -33.907 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -483.035798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.035798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113759 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -139.970 Base-Backbone interact. energy: -0.380 local terms energy: -118.589892 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -466.092547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.016861 (E_RNA) where: Base-Base interactions energy: -354.625 where: short stacking energy: -134.342 Base-Backbone interact. energy: 1.235 local terms energy: -113.627375 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -32.198 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: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -390.452122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.452122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.949375 (E_RNA) where: Base-Base interactions energy: -300.642 where: short stacking energy: -103.215 Base-Backbone interact. energy: -0.042 local terms energy: -96.265736 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -0.815 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 6.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -576.773588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.773588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.995822 (E_RNA) where: Base-Base interactions energy: -412.309 where: short stacking energy: -160.953 Base-Backbone interact. energy: -0.007 local terms energy: -164.679606 where: bonds (distance) C4'-P energy: -31.866 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -47.829 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -573.472250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.472250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527865 (E_RNA) where: Base-Base interactions energy: -412.319 where: short stacking energy: -162.397 Base-Backbone interact. energy: -0.041 local terms energy: -161.167107 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -46.115 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: 2 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -555.916342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.916342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.117474 (E_RNA) where: Base-Base interactions energy: -399.364 where: short stacking energy: -160.730 Base-Backbone interact. energy: -0.004 local terms energy: -158.470986 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.721 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -550.311841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.311841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.466914 (E_RNA) where: Base-Base interactions energy: -396.518 where: short stacking energy: -162.509 Base-Backbone interact. energy: -0.004 local terms energy: -153.944865 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -30.088 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -47.525 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -525.784523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.784523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.997936 (E_RNA) where: Base-Base interactions energy: -394.258 where: short stacking energy: -147.640 Base-Backbone interact. energy: 0.437 local terms energy: -132.177468 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -39.462 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: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -490.141474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.141474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.059064 (E_RNA) where: Base-Base interactions energy: -360.539 where: short stacking energy: -136.263 Base-Backbone interact. energy: -0.897 local terms energy: -131.622979 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 2.918 (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: 1 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -481.754663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.754663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.750906 (E_RNA) where: Base-Base interactions energy: -351.218 where: short stacking energy: -128.338 Base-Backbone interact. energy: -1.245 local terms energy: -132.763814 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 2.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -479.809435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.809435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.515870 (E_RNA) where: Base-Base interactions energy: -342.269 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.968 local terms energy: -138.278207 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -463.967834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.967834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.307733 (E_RNA) where: Base-Base interactions energy: -348.468 where: short stacking energy: -124.913 Base-Backbone interact. energy: 2.333 local terms energy: -121.269366 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -393.733953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.733953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.762232 (E_RNA) where: Base-Base interactions energy: -298.257 where: short stacking energy: -101.452 Base-Backbone interact. energy: 0.517 local terms energy: -100.021462 where: bonds (distance) C4'-P energy: -22.083 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 4.028 (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: 296 Temperature: 0.900000 Total energy: -576.467673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.467673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.745859 (E_RNA) where: Base-Base interactions energy: -416.380 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.283 local terms energy: -160.082902 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -573.646964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.646964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675907 (E_RNA) where: Base-Base interactions energy: -418.865 where: short stacking energy: -168.653 Base-Backbone interact. energy: -0.010 local terms energy: -155.923713 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -561.218293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.218293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.303403 (E_RNA) where: Base-Base interactions energy: -404.085 where: short stacking energy: -160.906 Base-Backbone interact. energy: -0.013 local terms energy: -157.205456 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -32.734 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -48.235 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: 2 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -560.179824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.273773 (E_RNA) where: Base-Base interactions energy: -400.271 where: short stacking energy: -158.013 Base-Backbone interact. energy: -0.049 local terms energy: -161.202055 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.248 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -518.454555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.454555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.220282 (E_RNA) where: Base-Base interactions energy: -379.780 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.251 local terms energy: -139.189871 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -27.393 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -487.199098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.199098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.227463 (E_RNA) where: Base-Base interactions energy: -350.731 where: short stacking energy: -135.775 Base-Backbone interact. energy: 0.077 local terms energy: -137.572602 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -497.820223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.820223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.356079 (E_RNA) where: Base-Base interactions energy: -364.745 where: short stacking energy: -142.474 Base-Backbone interact. energy: -0.545 local terms energy: -133.065332 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -478.462535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.462535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391030 (E_RNA) where: Base-Base interactions energy: -353.199 where: short stacking energy: -129.337 Base-Backbone interact. energy: -0.912 local terms energy: -125.279469 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -33.839 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: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -478.278422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.278422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.601865 (E_RNA) where: Base-Base interactions energy: -346.970 where: short stacking energy: -138.296 Base-Backbone interact. energy: 1.997 local terms energy: -136.608824 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -40.635 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.980 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -405.985182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.985182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.995683 (E_RNA) where: Base-Base interactions energy: -300.748 where: short stacking energy: -120.449 Base-Backbone interact. energy: -0.293 local terms energy: -111.954696 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -28.618 Dist. restrs. and SS energy: 7.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -576.053818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.053818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.245678 (E_RNA) where: Base-Base interactions energy: -409.293 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.001 local terms energy: -166.951967 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -50.091 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -571.227524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.227524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.532960 (E_RNA) where: Base-Base interactions energy: -414.871 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.011 local terms energy: -156.651647 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -24.243 tors. eta vs tors. theta energy: -49.367 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -565.371375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.465859 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -163.490 Base-Backbone interact. energy: -0.001 local terms energy: -154.644046 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.132 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -557.397533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.397533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.608371 (E_RNA) where: Base-Base interactions energy: -409.487 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.001 local terms energy: -148.396014 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -48.960 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -515.191700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.191700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.497047 (E_RNA) where: Base-Base interactions energy: -387.253 where: short stacking energy: -146.774 Base-Backbone interact. energy: -0.743 local terms energy: -127.501526 where: bonds (distance) C4'-P energy: -30.519 bonds (distance) P-C4' energy: -14.488 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -504.869540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.869540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.003128 (E_RNA) where: Base-Base interactions energy: -371.120 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.435 local terms energy: -134.448133 where: bonds (distance) C4'-P energy: -20.581 bonds (distance) P-C4' energy: -28.248 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -37.703 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: 7, replica: 3 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -486.127007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.127007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.620802 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -143.669 Base-Backbone interact. energy: -0.682 local terms energy: -121.757482 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 1.494 (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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -465.815280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.815280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.256561 (E_RNA) where: Base-Base interactions energy: -344.681 where: short stacking energy: -126.401 Base-Backbone interact. energy: 2.419 local terms energy: -125.911958 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -33.194 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -465.011711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.011711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.195118 (E_RNA) where: Base-Base interactions energy: -339.187 where: short stacking energy: -120.125 Base-Backbone interact. energy: 0.838 local terms energy: -131.846051 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -31.396 Dist. restrs. and SS energy: 5.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -412.665823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.665823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.566667 (E_RNA) where: Base-Base interactions energy: -310.048 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.772 local terms energy: -108.746767 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -26.595 Dist. restrs. and SS energy: 6.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -587.094346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.094346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.158172 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -168.279 Base-Backbone interact. energy: -0.010 local terms energy: -164.656146 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -50.060 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: 8 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -573.659839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.659839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833098 (E_RNA) where: Base-Base interactions energy: -416.153 where: short stacking energy: -167.914 Base-Backbone interact. energy: -0.008 local terms energy: -157.672173 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -23.825 tors. eta vs tors. theta energy: -47.389 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: 298 Temperature: 1.000000 Total energy: -571.243811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.346547 (E_RNA) where: Base-Base interactions energy: -409.277 where: short stacking energy: -164.181 Base-Backbone interact. energy: -0.001 local terms energy: -162.069212 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -33.554 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -49.496 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: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -554.696524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.696524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.811161 (E_RNA) where: Base-Base interactions energy: -391.800 where: short stacking energy: -155.028 Base-Backbone interact. energy: -0.993 local terms energy: -162.018382 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.529 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -515.423924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.423924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.172734 (E_RNA) where: Base-Base interactions energy: -377.595 where: short stacking energy: -138.642 Base-Backbone interact. energy: 0.400 local terms energy: -139.302657 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -38.555 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -503.267798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.267798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.722408 (E_RNA) where: Base-Base interactions energy: -366.768 where: short stacking energy: -142.722 Base-Backbone interact. energy: -1.867 local terms energy: -135.087684 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -480.089392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.089392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.579830 (E_RNA) where: Base-Base interactions energy: -342.012 where: short stacking energy: -125.344 Base-Backbone interact. energy: -0.383 local terms energy: -139.184715 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -36.939 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: 8, replica: 3 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -467.635856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.635856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.996512 (E_RNA) where: Base-Base interactions energy: -345.134 where: short stacking energy: -127.040 Base-Backbone interact. energy: 3.130 local terms energy: -127.992629 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -29.446 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -35.288 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -455.776680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.776680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.043796 (E_RNA) where: Base-Base interactions energy: -342.178 where: short stacking energy: -130.826 Base-Backbone interact. energy: -0.678 local terms energy: -116.187822 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -13.769 tors. eta vs tors. theta energy: -34.646 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: 298 Temperature: 1.350000 Total energy: -457.850795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.850795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.300780 (E_RNA) where: Base-Base interactions energy: -336.740 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.563 local terms energy: -125.997754 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 5.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -584.992678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.992678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.295505 (E_RNA) where: Base-Base interactions energy: -419.350 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.003 local terms energy: -165.942260 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -559.973672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.973672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.290323 (E_RNA) where: Base-Base interactions energy: -405.861 where: short stacking energy: -157.618 Base-Backbone interact. energy: -0.142 local terms energy: -154.288053 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -44.401 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -570.477083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.477083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.641319 (E_RNA) where: Base-Base interactions energy: -415.937 where: short stacking energy: -165.758 Base-Backbone interact. energy: -0.168 local terms energy: -154.949148 where: bonds (distance) C4'-P energy: -27.811 bonds (distance) P-C4' energy: -25.711 flat angles C4'-P-C4' energy: -33.032 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -49.422 Dist. restrs. and SS energy: 0.164 (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: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -549.111995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.111995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479997 (E_RNA) where: Base-Base interactions energy: -384.429 where: short stacking energy: -156.789 Base-Backbone interact. energy: -0.001 local terms energy: -165.105047 where: bonds (distance) C4'-P energy: -26.922 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -46.850 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -519.048004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.048004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.954101 (E_RNA) where: Base-Base interactions energy: -386.592 where: short stacking energy: -151.262 Base-Backbone interact. energy: 0.676 local terms energy: -134.037589 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -38.318 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: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -502.634978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.634978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335674 (E_RNA) where: Base-Base interactions energy: -374.673 where: short stacking energy: -145.323 Base-Backbone interact. energy: 1.143 local terms energy: -129.806145 where: bonds (distance) C4'-P energy: -15.256 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -40.068 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -494.404477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.404477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.316486 (E_RNA) where: Base-Base interactions energy: -365.877 where: short stacking energy: -130.820 Base-Backbone interact. energy: -0.463 local terms energy: -128.976741 where: bonds (distance) C4'-P energy: -15.024 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -38.275 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: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -466.920473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.920473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.644477 (E_RNA) where: Base-Base interactions energy: -338.229 where: short stacking energy: -130.350 Base-Backbone interact. energy: 0.490 local terms energy: -130.905137 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -34.411 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: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -475.522140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.522140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.473462 (E_RNA) where: Base-Base interactions energy: -341.922 where: short stacking energy: -123.468 Base-Backbone interact. energy: -1.130 local terms energy: -133.421723 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -32.904 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -486.956661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.956661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.356671 (E_RNA) where: Base-Base interactions energy: -370.604 where: short stacking energy: -136.607 Base-Backbone interact. energy: -0.932 local terms energy: -115.820609 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -39.301 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -587.158703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.158703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.602092 (E_RNA) where: Base-Base interactions energy: -413.289 where: short stacking energy: -164.813 Base-Backbone interact. energy: -0.000 local terms energy: -174.312532 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -27.600 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -570.375679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.522817 (E_RNA) where: Base-Base interactions energy: -403.206 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.025 local terms energy: -167.291492 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -26.743 tors. eta vs tors. theta energy: -49.766 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -579.143513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.143513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.325906 (E_RNA) where: Base-Base interactions energy: -411.357 where: short stacking energy: -163.168 Base-Backbone interact. energy: -0.074 local terms energy: -167.894973 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -49.159 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -559.089928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.089928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.870378 (E_RNA) where: Base-Base interactions energy: -396.672 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.038 local terms energy: -165.029412 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.869 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -518.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.274935 (E_RNA) where: Base-Base interactions energy: -379.296 where: short stacking energy: -142.175 Base-Backbone interact. energy: 1.214 local terms energy: -142.192129 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -26.803 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -42.039 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -501.696403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.696403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.539730 (E_RNA) where: Base-Base interactions energy: -373.990 where: short stacking energy: -142.406 Base-Backbone interact. energy: 2.927 local terms energy: -134.477318 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 3.843 (S_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: -493.312540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.312540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.907260 (E_RNA) where: Base-Base interactions energy: -350.732 where: short stacking energy: -136.089 Base-Backbone interact. energy: 1.189 local terms energy: -144.364103 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -38.241 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: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -472.270082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.270082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.143760 (E_RNA) where: Base-Base interactions energy: -346.545 where: short stacking energy: -123.886 Base-Backbone interact. energy: 0.022 local terms energy: -126.620701 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -29.050 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -482.955169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.955169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.331485 (E_RNA) where: Base-Base interactions energy: -358.842 where: short stacking energy: -130.260 Base-Backbone interact. energy: 0.372 local terms energy: -124.861020 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -438.783289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.783289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.115373 (E_RNA) where: Base-Base interactions energy: -327.629 where: short stacking energy: -126.853 Base-Backbone interact. energy: 3.102 local terms energy: -119.588396 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 5.332 (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: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -581.443221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.443221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.727495 (E_RNA) where: Base-Base interactions energy: -420.293 where: short stacking energy: -167.826 Base-Backbone interact. energy: -0.010 local terms energy: -161.424768 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -51.095 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: 2, replica: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -572.319811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.319811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.378622 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -161.984 Base-Backbone interact. energy: -0.004 local terms energy: -160.679500 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -567.793764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.793764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.896266 (E_RNA) where: Base-Base interactions energy: -408.375 where: short stacking energy: -159.419 Base-Backbone interact. energy: 0.038 local terms energy: -160.633253 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -47.005 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -527.792455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.792455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.107135 (E_RNA) where: Base-Base interactions energy: -388.249 where: short stacking energy: -151.923 Base-Backbone interact. energy: -1.439 local terms energy: -138.419239 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.568 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -544.131240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.131240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.238459 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -151.194 Base-Backbone interact. energy: -0.031 local terms energy: -149.594504 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -25.245 tors. eta vs tors. theta energy: -44.724 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: 6, replica: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -490.271949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.271949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.636828 (E_RNA) where: Base-Base interactions energy: -358.121 where: short stacking energy: -140.152 Base-Backbone interact. energy: -0.340 local terms energy: -133.175235 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -481.374044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.374044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.989134 (E_RNA) where: Base-Base interactions energy: -338.368 where: short stacking energy: -131.698 Base-Backbone interact. energy: -2.208 local terms energy: -143.413561 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -484.736855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.736855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.618212 (E_RNA) where: Base-Base interactions energy: -363.139 where: short stacking energy: -137.233 Base-Backbone interact. energy: 0.808 local terms energy: -124.287145 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -11.723 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -35.523 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -450.356399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.356399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.699237 (E_RNA) where: Base-Base interactions energy: -340.921 where: short stacking energy: -128.763 Base-Backbone interact. energy: -0.440 local terms energy: -110.338539 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -19.000 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -444.022417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.022417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.885067 (E_RNA) where: Base-Base interactions energy: -334.998 where: short stacking energy: -127.414 Base-Backbone interact. energy: 1.182 local terms energy: -118.069264 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 7.863 (S_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: 302 Temperature: 0.900000 Total energy: -578.102398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.102398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.220956 (E_RNA) where: Base-Base interactions energy: -412.968 where: short stacking energy: -168.521 Base-Backbone interact. energy: -0.247 local terms energy: -165.005815 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -50.375 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -586.722858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.802272 (E_RNA) where: Base-Base interactions energy: -420.957 where: short stacking energy: -171.579 Base-Backbone interact. energy: -0.003 local terms energy: -165.842279 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -24.448 tors. eta vs tors. theta energy: -48.035 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -539.114921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.114921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.656557 (E_RNA) where: Base-Base interactions energy: -388.655 where: short stacking energy: -150.308 Base-Backbone interact. energy: 1.776 local terms energy: -152.777194 where: bonds (distance) C4'-P energy: -32.523 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -38.096 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: 4, replica: 8 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -555.348605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.589915 (E_RNA) where: Base-Base interactions energy: -400.905 where: short stacking energy: -156.587 Base-Backbone interact. energy: 0.198 local terms energy: -154.978261 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -45.961 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -515.158823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.158823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.167442 (E_RNA) where: Base-Base interactions energy: -374.348 where: short stacking energy: -139.903 Base-Backbone interact. energy: -0.186 local terms energy: -141.633915 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -30.200 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -36.962 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: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -531.459302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.459302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.668896 (E_RNA) where: Base-Base interactions energy: -380.510 where: short stacking energy: -147.061 Base-Backbone interact. energy: 0.197 local terms energy: -151.355797 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -45.649 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -478.667084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.667084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.985818 (E_RNA) where: Base-Base interactions energy: -356.001 where: short stacking energy: -128.987 Base-Backbone interact. energy: 1.080 local terms energy: -126.064379 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 2.319 (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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -476.667008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.667008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.164648 (E_RNA) where: Base-Base interactions energy: -353.077 where: short stacking energy: -134.155 Base-Backbone interact. energy: -0.827 local terms energy: -124.460624 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -459.730864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.730864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.425015 (E_RNA) where: Base-Base interactions energy: -347.272 where: short stacking energy: -124.760 Base-Backbone interact. energy: 1.752 local terms energy: -117.905911 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 3.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -440.220745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.220745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.168799 (E_RNA) where: Base-Base interactions energy: -330.614 where: short stacking energy: -116.379 Base-Backbone interact. energy: -0.896 local terms energy: -109.658873 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -580.709755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.709755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.778996 (E_RNA) where: Base-Base interactions energy: -413.043 where: short stacking energy: -166.041 Base-Backbone interact. energy: -0.002 local terms energy: -167.734147 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -25.487 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -578.335588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.335588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.748793 (E_RNA) where: Base-Base interactions energy: -407.364 where: short stacking energy: -162.738 Base-Backbone interact. energy: -0.001 local terms energy: -171.384045 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.640 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -539.245987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.245987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.668174 (E_RNA) where: Base-Base interactions energy: -398.375 where: short stacking energy: -154.143 Base-Backbone interact. energy: -1.280 local terms energy: -140.012862 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -40.320 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: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -565.012915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.012915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.512724 (E_RNA) where: Base-Base interactions energy: -401.367 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.005 local terms energy: -164.140418 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -48.562 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: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -519.565718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.565718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.410050 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.612 local terms energy: -142.726875 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -25.254 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -530.936188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.936188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.427926 (E_RNA) where: Base-Base interactions energy: -389.941 where: short stacking energy: -145.893 Base-Backbone interact. energy: -0.009 local terms energy: -141.478526 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -44.138 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -472.058166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.058166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.007242 (E_RNA) where: Base-Base interactions energy: -349.036 where: short stacking energy: -124.009 Base-Backbone interact. energy: 2.258 local terms energy: -126.229738 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.941 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -436.591794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.591794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.643674 (E_RNA) where: Base-Base interactions energy: -311.778 where: short stacking energy: -117.089 Base-Backbone interact. energy: 3.768 local terms energy: -132.633470 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -33.245 Dist. restrs. and SS energy: 4.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -475.000605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.000605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.054570 (E_RNA) where: Base-Base interactions energy: -356.484 where: short stacking energy: -126.522 Base-Backbone interact. energy: -0.566 local terms energy: -119.298312 where: bonds (distance) C4'-P energy: -14.725 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -30.141 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -413.210639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.210639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.093525 (E_RNA) where: Base-Base interactions energy: -303.257 where: short stacking energy: -115.428 Base-Backbone interact. energy: 1.109 local terms energy: -115.945387 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -30.598 Dist. restrs. and SS energy: 4.883 (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: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -578.736763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.736763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.933125 (E_RNA) where: Base-Base interactions energy: -415.919 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.199 local terms energy: -162.814736 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.346 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: 304 Temperature: 0.950000 Total energy: -570.994026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.994026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383465 (E_RNA) where: Base-Base interactions energy: -421.444 where: short stacking energy: -166.374 Base-Backbone interact. energy: -0.023 local terms energy: -150.237052 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -561.244635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.244635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.765096 (E_RNA) where: Base-Base interactions energy: -397.762 where: short stacking energy: -156.151 Base-Backbone interact. energy: 0.348 local terms energy: -164.351315 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -531.194785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.194785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.445095 (E_RNA) where: Base-Base interactions energy: -385.534 where: short stacking energy: -142.074 Base-Backbone interact. energy: 0.155 local terms energy: -147.065992 where: bonds (distance) C4'-P energy: -27.529 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -38.258 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: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -553.631544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.631544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.770774 (E_RNA) where: Base-Base interactions energy: -402.770 where: short stacking energy: -156.685 Base-Backbone interact. energy: -0.048 local terms energy: -150.953375 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -489.881327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.881327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.422306 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -131.578 Base-Backbone interact. energy: -0.192 local terms energy: -137.748355 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -39.531 Dist. restrs. and SS energy: 3.541 (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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -488.691489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.691489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.563734 (E_RNA) where: Base-Base interactions energy: -360.957 where: short stacking energy: -146.281 Base-Backbone interact. energy: 0.685 local terms energy: -133.470032 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -38.680 Dist. restrs. and SS energy: 3.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -447.317161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.317161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.083084 (E_RNA) where: Base-Base interactions energy: -325.199 where: short stacking energy: -118.220 Base-Backbone interact. energy: -0.578 local terms energy: -125.306160 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -32.425 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -461.343380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.343380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.136499 (E_RNA) where: Base-Base interactions energy: -341.997 where: short stacking energy: -131.844 Base-Backbone interact. energy: 0.891 local terms energy: -125.096279 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -455.251890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.251890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.063346 (E_RNA) where: Base-Base interactions energy: -328.436 where: short stacking energy: -120.314 Base-Backbone interact. energy: 0.851 local terms energy: -131.478310 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -30.128 Dist. restrs. and SS energy: 3.811 (S_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: 305 Temperature: 0.900000 Total energy: -578.047436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.047436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.240858 (E_RNA) where: Base-Base interactions energy: -412.476 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.001 local terms energy: -165.764005 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -577.113524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.113524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.328627 (E_RNA) where: Base-Base interactions energy: -416.101 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.002 local terms energy: -161.224941 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -48.239 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -558.096485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.096485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.348491 (E_RNA) where: Base-Base interactions energy: -403.338 where: short stacking energy: -164.003 Base-Backbone interact. energy: -0.001 local terms energy: -155.009315 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -24.491 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -564.092079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.092079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.182572 (E_RNA) where: Base-Base interactions energy: -405.602 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.005 local terms energy: -158.576356 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -50.032 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -519.908481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.908481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.583871 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -139.635 Base-Backbone interact. energy: -1.927 local terms energy: -137.873537 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -35.588 Dist. restrs. and SS energy: 1.675 (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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -495.226471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.226471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.136966 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -146.307 Base-Backbone interact. energy: -1.571 local terms energy: -118.935180 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -39.272 Dist. restrs. and SS energy: 1.910 (S_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: 305 Temperature: 1.200000 Total energy: -485.812155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.812155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.222329 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -141.493 Base-Backbone interact. energy: 0.536 local terms energy: -113.986799 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -480.594211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.594211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.277054 (E_RNA) where: Base-Base interactions energy: -369.367 where: short stacking energy: -138.487 Base-Backbone interact. energy: -0.400 local terms energy: -111.509529 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -464.625823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.625823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.945886 (E_RNA) where: Base-Base interactions energy: -333.667 where: short stacking energy: -126.395 Base-Backbone interact. energy: 0.510 local terms energy: -136.788407 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 5.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -440.721422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.721422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.383910 (E_RNA) where: Base-Base interactions energy: -335.911 where: short stacking energy: -123.001 Base-Backbone interact. energy: 2.659 local terms energy: -110.132726 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -579.113753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.113753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.162493 (E_RNA) where: Base-Base interactions energy: -420.327 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.013 local terms energy: -158.823114 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -575.136457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.136457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342679 (E_RNA) where: Base-Base interactions energy: -404.045 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.290 local terms energy: -171.595183 where: bonds (distance) C4'-P energy: -29.213 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -568.764835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.764835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.049947 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.005 local terms energy: -159.479947 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -48.288 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -563.077845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.077845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.242402 (E_RNA) where: Base-Base interactions energy: -404.839 where: short stacking energy: -153.230 Base-Backbone interact. energy: -0.005 local terms energy: -159.207801 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -33.670 flat angles C4'-P-C4' energy: -34.697 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -495.494977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.494977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.100806 (E_RNA) where: Base-Base interactions energy: -350.792 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.873 local terms energy: -146.436188 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.474 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: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -515.515913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.515913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.861457 (E_RNA) where: Base-Base interactions energy: -375.944 where: short stacking energy: -134.505 Base-Backbone interact. energy: -0.993 local terms energy: -138.924638 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -36.722 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: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -464.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.725585 (E_RNA) where: Base-Base interactions energy: -344.694 where: short stacking energy: -129.866 Base-Backbone interact. energy: -0.131 local terms energy: -123.171445 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 2.816 (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: 7 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -488.888287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.888287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406287 (E_RNA) where: Base-Base interactions energy: -356.247 where: short stacking energy: -134.809 Base-Backbone interact. energy: 1.363 local terms energy: -134.522095 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -482.447650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.447650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.043098 (E_RNA) where: Base-Base interactions energy: -346.889 where: short stacking energy: -127.410 Base-Backbone interact. energy: 1.221 local terms energy: -137.375428 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -41.516 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -441.465254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.465254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.141075 (E_RNA) where: Base-Base interactions energy: -315.638 where: short stacking energy: -112.975 Base-Backbone interact. energy: -0.205 local terms energy: -128.297846 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 2.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -581.553080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.553080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.766393 (E_RNA) where: Base-Base interactions energy: -415.675 where: short stacking energy: -163.906 Base-Backbone interact. energy: -0.000 local terms energy: -166.090971 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -30.601 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -566.717687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.717687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.830392 (E_RNA) where: Base-Base interactions energy: -415.581 where: short stacking energy: -159.882 Base-Backbone interact. energy: -0.003 local terms energy: -151.611879 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -555.170108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.170108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.354614 (E_RNA) where: Base-Base interactions energy: -404.160 where: short stacking energy: -162.431 Base-Backbone interact. energy: -0.047 local terms energy: -151.147650 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -45.772 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -551.637778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.637778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.962579 (E_RNA) where: Base-Base interactions energy: -396.294 where: short stacking energy: -154.572 Base-Backbone interact. energy: -0.002 local terms energy: -155.666785 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -25.569 tors. eta vs tors. theta energy: -46.582 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -515.888420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.888420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.784685 (E_RNA) where: Base-Base interactions energy: -371.510 where: short stacking energy: -143.486 Base-Backbone interact. energy: -0.522 local terms energy: -145.024424 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -37.879 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -502.719053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.719053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.784347 (E_RNA) where: Base-Base interactions energy: -370.325 where: short stacking energy: -136.825 Base-Backbone interact. energy: -1.271 local terms energy: -132.188978 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -475.871668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.871668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.389559 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -130.053 Base-Backbone interact. energy: -0.480 local terms energy: -132.897163 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -34.528 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: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -457.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.788675 (E_RNA) where: Base-Base interactions energy: -333.700 where: short stacking energy: -125.454 Base-Backbone interact. energy: -1.081 local terms energy: -127.184127 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 2.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -451.430871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.430871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.408739 (E_RNA) where: Base-Base interactions energy: -337.054 where: short stacking energy: -123.901 Base-Backbone interact. energy: -1.485 local terms energy: -115.869766 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -31.613 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: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -436.387676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.387676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.241205 (E_RNA) where: Base-Base interactions energy: -319.959 where: short stacking energy: -114.487 Base-Backbone interact. energy: -0.124 local terms energy: -117.158180 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -569.849405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.849405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888756 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -163.952 Base-Backbone interact. energy: -0.066 local terms energy: -149.061562 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -579.008312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.008312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.232782 (E_RNA) where: Base-Base interactions energy: -412.930 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.001 local terms energy: -166.597389 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -552.648819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.648819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.707806 (E_RNA) where: Base-Base interactions energy: -398.278 where: short stacking energy: -151.693 Base-Backbone interact. energy: -0.332 local terms energy: -154.097955 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.299 tors. eta vs tors. theta energy: -45.339 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: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -551.723980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.723980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.514557 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -165.353 Base-Backbone interact. energy: -0.600 local terms energy: -148.289658 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -47.181 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: 308 Temperature: 1.100000 Total energy: -534.293244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.293244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.705776 (E_RNA) where: Base-Base interactions energy: -385.658 where: short stacking energy: -142.924 Base-Backbone interact. energy: -0.280 local terms energy: -148.767871 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -43.343 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: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -498.943503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.943503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.596072 (E_RNA) where: Base-Base interactions energy: -366.888 where: short stacking energy: -140.263 Base-Backbone interact. energy: -1.171 local terms energy: -133.537183 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -483.633559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.633559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.093184 (E_RNA) where: Base-Base interactions energy: -343.450 where: short stacking energy: -123.944 Base-Backbone interact. energy: 1.236 local terms energy: -141.878947 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -481.657549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.657549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.048922 (E_RNA) where: Base-Base interactions energy: -366.150 where: short stacking energy: -133.901 Base-Backbone interact. energy: -0.487 local terms energy: -115.412009 where: bonds (distance) C4'-P energy: -17.579 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -34.598 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: 308 Temperature: 1.300000 Total energy: -464.114219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.114219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.209166 (E_RNA) where: Base-Base interactions energy: -340.701 where: short stacking energy: -126.062 Base-Backbone interact. energy: -0.644 local terms energy: -124.864613 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 2.095 (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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -439.789044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.789044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.619271 (E_RNA) where: Base-Base interactions energy: -326.229 where: short stacking energy: -124.791 Base-Backbone interact. energy: -0.212 local terms energy: -118.177869 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 4.830 (S_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: 309 Temperature: 0.900000 Total energy: -576.805615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.805615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.224994 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -169.585 Base-Backbone interact. energy: -0.016 local terms energy: -156.121005 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -565.908172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.908172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.052995 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -163.078 Base-Backbone interact. energy: -0.001 local terms energy: -162.255099 where: bonds (distance) C4'-P energy: -31.006 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -24.274 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -571.177662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.177662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.361701 (E_RNA) where: Base-Base interactions energy: -414.543 where: short stacking energy: -164.671 Base-Backbone interact. energy: -0.002 local terms energy: -156.816648 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -527.041353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.041353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.431181 (E_RNA) where: Base-Base interactions energy: -384.718 where: short stacking energy: -152.192 Base-Backbone interact. energy: -0.782 local terms energy: -141.930914 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -24.572 tors. eta vs tors. theta energy: -37.794 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -536.791138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.791138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.590321 (E_RNA) where: Base-Base interactions energy: -385.974 where: short stacking energy: -145.489 Base-Backbone interact. energy: -0.005 local terms energy: -151.610540 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -494.024679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.024679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.612074 (E_RNA) where: Base-Base interactions energy: -353.331 where: short stacking energy: -125.315 Base-Backbone interact. energy: -1.834 local terms energy: -139.446818 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -32.348 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: 309 Temperature: 1.200000 Total energy: -475.243392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.243392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.331343 (E_RNA) where: Base-Base interactions energy: -341.697 where: short stacking energy: -128.667 Base-Backbone interact. energy: -0.904 local terms energy: -135.730133 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 3.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -477.713726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.713726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.659194 (E_RNA) where: Base-Base interactions energy: -346.603 where: short stacking energy: -122.031 Base-Backbone interact. energy: -0.601 local terms energy: -131.454692 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -35.921 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: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -476.218466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.218466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.239372 (E_RNA) where: Base-Base interactions energy: -357.880 where: short stacking energy: -137.442 Base-Backbone interact. energy: -0.524 local terms energy: -118.835358 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -444.131345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.131345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.739002 (E_RNA) where: Base-Base interactions energy: -342.125 where: short stacking energy: -132.146 Base-Backbone interact. energy: 2.440 local terms energy: -105.054089 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -33.678 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: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -586.572785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.572785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.793135 (E_RNA) where: Base-Base interactions energy: -422.639 where: short stacking energy: -169.122 Base-Backbone interact. energy: -0.296 local terms energy: -165.228197 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -24.341 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -568.878601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.878601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144046 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.003 local terms energy: -152.906620 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -48.605 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -561.170976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.405649 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.001 local terms energy: -153.706597 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -530.231780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.231780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.603421 (E_RNA) where: Base-Base interactions energy: -390.314 where: short stacking energy: -147.004 Base-Backbone interact. energy: -1.222 local terms energy: -139.067146 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -546.514447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.514447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.834820 (E_RNA) where: Base-Base interactions energy: -390.241 where: short stacking energy: -152.251 Base-Backbone interact. energy: -0.232 local terms energy: -157.360966 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -49.608 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -488.292153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.292153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.031489 (E_RNA) where: Base-Base interactions energy: -350.200 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.798 local terms energy: -143.138390 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 4.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -480.901694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.901694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.352679 (E_RNA) where: Base-Base interactions energy: -351.550 where: short stacking energy: -127.813 Base-Backbone interact. energy: -1.299 local terms energy: -129.503333 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -32.283 Dist. restrs. and SS energy: 1.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -450.998005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.998005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.543704 (E_RNA) where: Base-Base interactions energy: -336.938 where: short stacking energy: -124.353 Base-Backbone interact. energy: -0.221 local terms energy: -114.385381 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -37.922 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -447.566501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.566501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.983553 (E_RNA) where: Base-Base interactions energy: -337.778 where: short stacking energy: -129.274 Base-Backbone interact. energy: 1.693 local terms energy: -113.898932 where: bonds (distance) C4'-P energy: -22.386 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -28.460 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 2.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -471.707147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.707147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.439412 (E_RNA) where: Base-Base interactions energy: -349.206 where: short stacking energy: -127.541 Base-Backbone interact. energy: 1.331 local terms energy: -124.564032 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -587.640525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.640525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.699390 (E_RNA) where: Base-Base interactions energy: -426.117 where: short stacking energy: -173.954 Base-Backbone interact. energy: -0.020 local terms energy: -162.761560 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -51.393 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -561.694766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.042824 (E_RNA) where: Base-Base interactions energy: -399.835 where: short stacking energy: -156.644 Base-Backbone interact. energy: -0.004 local terms energy: -162.203937 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -47.789 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -543.131347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.131347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.231078 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.016 local terms energy: -147.912634 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -44.340 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -545.960211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.960211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.585203 (E_RNA) where: Base-Base interactions energy: -393.313 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.021 local terms energy: -153.250838 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -35.845 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -44.856 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: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -517.970517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.970517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.466104 (E_RNA) where: Base-Base interactions energy: -382.006 where: short stacking energy: -142.866 Base-Backbone interact. energy: -0.757 local terms energy: -135.703506 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -498.531525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.531525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.607256 (E_RNA) where: Base-Base interactions energy: -365.420 where: short stacking energy: -135.805 Base-Backbone interact. energy: 1.808 local terms energy: -135.995167 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -32.661 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: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -476.582609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.582609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.396267 (E_RNA) where: Base-Base interactions energy: -356.746 where: short stacking energy: -130.811 Base-Backbone interact. energy: 0.214 local terms energy: -124.864032 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -33.652 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -451.449843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.449843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.116701 (E_RNA) where: Base-Base interactions energy: -329.108 where: short stacking energy: -114.188 Base-Backbone interact. energy: -0.175 local terms energy: -124.834166 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -32.296 Dist. restrs. and SS energy: 2.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -444.315747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.315747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.967865 (E_RNA) where: Base-Base interactions energy: -340.100 where: short stacking energy: -117.282 Base-Backbone interact. energy: -0.618 local terms energy: -104.249466 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -10.480 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -494.667840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.605070 (E_RNA) where: Base-Base interactions energy: -358.387 where: short stacking energy: -131.435 Base-Backbone interact. energy: 1.751 local terms energy: -138.969286 where: bonds (distance) C4'-P energy: -29.674 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -37.421 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -581.924989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.924989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.395757 (E_RNA) where: Base-Base interactions energy: -417.363 where: short stacking energy: -171.080 Base-Backbone interact. energy: -0.010 local terms energy: -165.022798 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.182 tors. eta vs tors. theta energy: -48.617 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -568.071102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.259613 (E_RNA) where: Base-Base interactions energy: -409.083 where: short stacking energy: -166.794 Base-Backbone interact. energy: -0.051 local terms energy: -159.126297 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -35.598 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -48.666 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: 8 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -571.185736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.185736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.556606 (E_RNA) where: Base-Base interactions energy: -405.455 where: short stacking energy: -159.536 Base-Backbone interact. energy: -0.072 local terms energy: -166.029740 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -558.332791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.332791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.526080 (E_RNA) where: Base-Base interactions energy: -404.847 where: short stacking energy: -161.730 Base-Backbone interact. energy: -0.312 local terms energy: -153.366543 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -32.991 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -499.283838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.283838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.762341 (E_RNA) where: Base-Base interactions energy: -355.917 where: short stacking energy: -124.322 Base-Backbone interact. energy: -0.711 local terms energy: -144.134676 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -33.708 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -500.304734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.501477 (E_RNA) where: Base-Base interactions energy: -368.770 where: short stacking energy: -141.179 Base-Backbone interact. energy: -1.147 local terms energy: -133.584550 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -37.451 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: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -480.252084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.252084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.407306 (E_RNA) where: Base-Base interactions energy: -354.333 where: short stacking energy: -128.078 Base-Backbone interact. energy: 0.819 local terms energy: -128.893396 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -16.100 tors. eta vs tors. theta energy: -31.000 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -466.526194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.526194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.310151 (E_RNA) where: Base-Base interactions energy: -347.983 where: short stacking energy: -122.381 Base-Backbone interact. energy: -1.120 local terms energy: -120.206924 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -33.966 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: 9, replica: 5 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -476.727241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.727241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.615050 (E_RNA) where: Base-Base interactions energy: -350.246 where: short stacking energy: -135.314 Base-Backbone interact. energy: -1.128 local terms energy: -126.241074 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -29.161 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -433.406823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.406823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.843647 (E_RNA) where: Base-Base interactions energy: -336.855 where: short stacking energy: -122.928 Base-Backbone interact. energy: 3.485 local terms energy: -100.473913 where: bonds (distance) C4'-P energy: -9.627 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -31.638 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: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -583.262535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.262535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.471492 (E_RNA) where: Base-Base interactions energy: -420.147 where: short stacking energy: -164.490 Base-Backbone interact. energy: -0.002 local terms energy: -163.322089 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -34.772 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -561.160442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.160442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.708090 (E_RNA) where: Base-Base interactions energy: -404.777 where: short stacking energy: -159.848 Base-Backbone interact. energy: -0.010 local terms energy: -157.169997 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -48.285 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -564.365338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.365338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.761145 (E_RNA) where: Base-Base interactions energy: -404.174 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.002 local terms energy: -160.584521 where: bonds (distance) C4'-P energy: -26.898 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -563.603570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.603570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.804215 (E_RNA) where: Base-Base interactions energy: -399.493 where: short stacking energy: -159.715 Base-Backbone interact. energy: -0.044 local terms energy: -164.267878 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -502.390146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.390146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.437892 (E_RNA) where: Base-Base interactions energy: -379.180 where: short stacking energy: -136.048 Base-Backbone interact. energy: 0.596 local terms energy: -124.853796 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -34.490 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: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -495.876899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.876899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.449404 (E_RNA) where: Base-Base interactions energy: -365.549 where: short stacking energy: -133.965 Base-Backbone interact. energy: 0.970 local terms energy: -131.870900 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -507.341165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.341165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.882505 (E_RNA) where: Base-Base interactions energy: -370.309 where: short stacking energy: -136.209 Base-Backbone interact. energy: -0.070 local terms energy: -138.503616 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -38.829 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: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -467.189011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.189011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.221903 (E_RNA) where: Base-Base interactions energy: -352.417 where: short stacking energy: -137.265 Base-Backbone interact. energy: -1.692 local terms energy: -115.112504 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.899 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: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -438.164458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.164458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.594261 (E_RNA) where: Base-Base interactions energy: -330.539 where: short stacking energy: -122.939 Base-Backbone interact. energy: -2.800 local terms energy: -109.984314 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -15.755 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -447.919400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.919400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.141416 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -121.812 Base-Backbone interact. energy: 0.026 local terms energy: -129.448294 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -33.190 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: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -578.617403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.617403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.636986 (E_RNA) where: Base-Base interactions energy: -415.888 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.009 local terms energy: -162.740041 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -572.443619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.443619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.537990 (E_RNA) where: Base-Base interactions energy: -413.242 where: short stacking energy: -159.738 Base-Backbone interact. energy: 1.064 local terms energy: -160.478086 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -47.995 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -570.532991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.532991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.606111 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.004 local terms energy: -154.614947 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -559.555204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.555204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.861521 (E_RNA) where: Base-Base interactions energy: -398.060 where: short stacking energy: -151.766 Base-Backbone interact. energy: -0.289 local terms energy: -161.512209 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -31.882 flat angles P-C4'-P energy: -23.958 tors. eta vs tors. theta energy: -46.292 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -506.744068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.744068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.488311 (E_RNA) where: Base-Base interactions energy: -374.833 where: short stacking energy: -138.306 Base-Backbone interact. energy: 0.324 local terms energy: -132.978810 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -34.706 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: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -495.660433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.660433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883211 (E_RNA) where: Base-Base interactions energy: -376.741 where: short stacking energy: -143.606 Base-Backbone interact. energy: 4.629 local terms energy: -127.771963 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -29.538 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 4.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -491.052264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.052264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.867467 (E_RNA) where: Base-Base interactions energy: -359.984 where: short stacking energy: -138.049 Base-Backbone interact. energy: -0.082 local terms energy: -132.802249 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -486.081891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.081891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.826676 (E_RNA) where: Base-Base interactions energy: -350.973 where: short stacking energy: -129.208 Base-Backbone interact. energy: -0.112 local terms energy: -135.741339 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -445.239664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.239664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.462770 (E_RNA) where: Base-Base interactions energy: -317.432 where: short stacking energy: -106.469 Base-Backbone interact. energy: -0.708 local terms energy: -128.322294 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -441.312926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.312926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.160873 (E_RNA) where: Base-Base interactions energy: -329.034 where: short stacking energy: -124.222 Base-Backbone interact. energy: -0.988 local terms energy: -112.877641 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.739 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -575.072890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.505226 (E_RNA) where: Base-Base interactions energy: -404.246 where: short stacking energy: -162.887 Base-Backbone interact. energy: -0.000 local terms energy: -171.259360 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -560.691420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.691420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.107518 (E_RNA) where: Base-Base interactions energy: -401.566 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.132 local terms energy: -159.422166 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -28.970 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -545.684032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.309439 (E_RNA) where: Base-Base interactions energy: -399.536 where: short stacking energy: -155.591 Base-Backbone interact. energy: -0.018 local terms energy: -146.861284 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -28.617 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -45.370 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -562.797313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.797313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.932411 (E_RNA) where: Base-Base interactions energy: -407.930 where: short stacking energy: -162.094 Base-Backbone interact. energy: -0.002 local terms energy: -155.000604 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -34.121 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -507.762954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.762954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.661221 (E_RNA) where: Base-Base interactions energy: -367.097 where: short stacking energy: -138.956 Base-Backbone interact. energy: -0.242 local terms energy: -142.322229 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 1.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -503.757550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.757550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.481346 (E_RNA) where: Base-Base interactions energy: -362.152 where: short stacking energy: -132.678 Base-Backbone interact. energy: -0.297 local terms energy: -142.032829 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -23.851 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -486.028718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.028718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.965411 (E_RNA) where: Base-Base interactions energy: -359.395 where: short stacking energy: -134.681 Base-Backbone interact. energy: 5.996 local terms energy: -133.566353 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.904 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: 8, replica: 3 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -472.156187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.156187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.077153 (E_RNA) where: Base-Base interactions energy: -325.944 where: short stacking energy: -120.282 Base-Backbone interact. energy: -1.016 local terms energy: -146.116518 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. 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: -465.559685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.559685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.743171 (E_RNA) where: Base-Base interactions energy: -342.235 where: short stacking energy: -132.939 Base-Backbone interact. energy: 5.892 local terms energy: -130.399816 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -33.632 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: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -432.574270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.574270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.198506 (E_RNA) where: Base-Base interactions energy: -313.446 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.034 local terms energy: -123.718333 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -28.707 Dist. restrs. and SS energy: 4.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -571.251370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.251370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.488341 (E_RNA) where: Base-Base interactions energy: -411.472 where: short stacking energy: -162.776 Base-Backbone interact. energy: -0.588 local terms energy: -161.015945 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -49.000 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.587 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -573.644782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.644782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.984886 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -165.523 Base-Backbone interact. energy: -0.042 local terms energy: -169.971470 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -564.594859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.594859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.914237 (E_RNA) where: Base-Base interactions energy: -404.763 where: short stacking energy: -160.515 Base-Backbone interact. energy: -0.000 local terms energy: -160.321468 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -34.556 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -50.376 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -543.536569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.536569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.718598 (E_RNA) where: Base-Base interactions energy: -392.889 where: short stacking energy: -151.348 Base-Backbone interact. energy: -0.070 local terms energy: -151.295950 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -46.150 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -518.620485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.620485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.986137 (E_RNA) where: Base-Base interactions energy: -375.394 where: short stacking energy: -143.403 Base-Backbone interact. energy: -1.730 local terms energy: -141.861982 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -501.591120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.591120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.032335 (E_RNA) where: Base-Base interactions energy: -362.290 where: short stacking energy: -139.076 Base-Backbone interact. energy: -0.334 local terms energy: -146.407710 where: bonds (distance) C4'-P energy: -27.479 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 7.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -463.568710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.568710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.551986 (E_RNA) where: Base-Base interactions energy: -332.615 where: short stacking energy: -116.648 Base-Backbone interact. energy: -0.354 local terms energy: -132.583347 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -34.153 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: 8, replica: 7 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -487.139040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.139040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.011572 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -134.937 Base-Backbone interact. energy: 0.971 local terms energy: -121.686879 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -467.579909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.579909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.987160 (E_RNA) where: Base-Base interactions energy: -337.436 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.771 local terms energy: -131.779915 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -34.546 Dist. restrs. and SS energy: 2.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -451.721218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.721218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.831199 (E_RNA) where: Base-Base interactions energy: -318.275 where: short stacking energy: -115.979 Base-Backbone interact. energy: -1.961 local terms energy: -134.594729 where: bonds (distance) C4'-P energy: -29.431 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -578.867847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.867847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.045375 (E_RNA) where: Base-Base interactions energy: -415.897 where: short stacking energy: -163.410 Base-Backbone interact. energy: -0.157 local terms energy: -164.387674 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -564.703544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.703544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.828811 (E_RNA) where: Base-Base interactions energy: -411.030 where: short stacking energy: -158.083 Base-Backbone interact. energy: -0.006 local terms energy: -153.792712 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -47.204 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -572.262552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.262552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.328643 (E_RNA) where: Base-Base interactions energy: -409.089 where: short stacking energy: -163.204 Base-Backbone interact. energy: -0.028 local terms energy: -163.211725 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -520.240345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.240345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.888866 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -147.542 Base-Backbone interact. energy: 1.920 local terms energy: -139.460136 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -29.836 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -540.964346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.964346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.245998 (E_RNA) where: Base-Base interactions energy: -395.202 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.434 local terms energy: -145.609825 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -490.447779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.447779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.438285 (E_RNA) where: Base-Base interactions energy: -358.715 where: short stacking energy: -125.054 Base-Backbone interact. energy: 0.094 local terms energy: -134.817250 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -27.823 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -33.595 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: 7, replica: 3 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -497.025816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.025816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.317283 (E_RNA) where: Base-Base interactions energy: -370.558 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.584 local terms energy: -126.175927 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -15.510 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -39.700 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: 317 Temperature: 1.250000 Total energy: -458.031144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.031144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.844485 (E_RNA) where: Base-Base interactions energy: -338.671 where: short stacking energy: -117.868 Base-Backbone interact. energy: 1.591 local terms energy: -124.764512 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -36.692 Dist. restrs. and SS energy: 3.813 (S_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: 317 Temperature: 1.300000 Total energy: -498.651066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.651066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.047497 (E_RNA) where: Base-Base interactions energy: -371.244 where: short stacking energy: -143.315 Base-Backbone interact. energy: 4.583 local terms energy: -132.385753 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -39.183 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: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -437.208637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.208637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.362272 (E_RNA) where: Base-Base interactions energy: -312.086 where: short stacking energy: -120.375 Base-Backbone interact. energy: -0.982 local terms energy: -129.294193 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 5.154 (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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -579.819417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.819417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.928181 (E_RNA) where: Base-Base interactions energy: -418.337 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.002 local terms energy: -162.321116 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -576.043734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.043734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.247182 (E_RNA) where: Base-Base interactions energy: -413.815 where: short stacking energy: -166.143 Base-Backbone interact. energy: -0.598 local terms energy: -161.833980 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -26.137 tors. eta vs tors. theta energy: -47.373 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: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -579.778576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.778576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.094057 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -162.498 Base-Backbone interact. energy: -0.289 local terms energy: -167.815042 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.478 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -520.160135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.160135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.435131 (E_RNA) where: Base-Base interactions energy: -372.415 where: short stacking energy: -138.060 Base-Backbone interact. energy: 0.844 local terms energy: -148.864199 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -541.979004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.979004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.094202 (E_RNA) where: Base-Base interactions energy: -396.628 where: short stacking energy: -155.407 Base-Backbone interact. energy: -0.116 local terms energy: -145.469931 where: bonds (distance) C4'-P energy: -24.507 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -42.816 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -503.897265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.897265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.576580 (E_RNA) where: Base-Base interactions energy: -372.711 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.171 local terms energy: -134.694155 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 3.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -472.903130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.903130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.128185 (E_RNA) where: Base-Base interactions energy: -351.564 where: short stacking energy: -125.727 Base-Backbone interact. energy: 1.963 local terms energy: -125.527321 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -484.213821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.174395 (E_RNA) where: Base-Base interactions energy: -354.823 where: short stacking energy: -130.264 Base-Backbone interact. energy: 0.112 local terms energy: -132.463296 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -461.348141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.348141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.824101 (E_RNA) where: Base-Base interactions energy: -336.174 where: short stacking energy: -125.258 Base-Backbone interact. energy: -1.004 local terms energy: -125.646711 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 1.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -468.795343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.795343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.508226 (E_RNA) where: Base-Base interactions energy: -342.446 where: short stacking energy: -130.296 Base-Backbone interact. energy: -0.120 local terms energy: -127.942781 where: bonds (distance) C4'-P energy: -18.101 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -575.484568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.484568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.623667 (E_RNA) where: Base-Base interactions energy: -422.071 where: short stacking energy: -172.067 Base-Backbone interact. energy: -0.350 local terms energy: -153.202487 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -30.340 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -51.178 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -574.187671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.187671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.401782 (E_RNA) where: Base-Base interactions energy: -417.134 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.001 local terms energy: -157.266527 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -46.103 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: 319 Temperature: 1.000000 Total energy: -570.845142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.845142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.024927 (E_RNA) where: Base-Base interactions energy: -410.141 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.009 local terms energy: -160.875107 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -48.399 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: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -564.052825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.052825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.264897 (E_RNA) where: Base-Base interactions energy: -407.773 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.001 local terms energy: -157.575550 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.866 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -500.398314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.398314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.633204 (E_RNA) where: Base-Base interactions energy: -361.375 where: short stacking energy: -138.114 Base-Backbone interact. energy: 0.497 local terms energy: -142.754876 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -34.866 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -496.989008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.989008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.201989 (E_RNA) where: Base-Base interactions energy: -358.360 where: short stacking energy: -138.176 Base-Backbone interact. energy: -1.310 local terms energy: -139.928250 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -24.225 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -479.100768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.100768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.297082 (E_RNA) where: Base-Base interactions energy: -353.745 where: short stacking energy: -130.564 Base-Backbone interact. energy: -0.792 local terms energy: -125.760425 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -36.956 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -474.935770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.935770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.984403 (E_RNA) where: Base-Base interactions energy: -337.404 where: short stacking energy: -122.442 Base-Backbone interact. energy: -0.241 local terms energy: -138.338714 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -28.369 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -469.285994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.285994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.319213 (E_RNA) where: Base-Base interactions energy: -336.870 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.535 local terms energy: -132.914386 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -33.767 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: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -461.066153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.066153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.403785 (E_RNA) where: Base-Base interactions energy: -346.381 where: short stacking energy: -122.890 Base-Backbone interact. energy: 0.047 local terms energy: -115.069892 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -574.732296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.732296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.922563 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -168.396 Base-Backbone interact. energy: -0.311 local terms energy: -162.908113 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -52.120 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -571.119018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.119018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.273699 (E_RNA) where: Base-Base interactions energy: -406.658 where: short stacking energy: -165.241 Base-Backbone interact. energy: -0.609 local terms energy: -164.006181 where: bonds (distance) C4'-P energy: -31.682 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -50.953 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: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -561.494675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.494675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.923938 (E_RNA) where: Base-Base interactions energy: -402.937 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.014 local terms energy: -158.972712 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -47.521 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -567.328829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.328829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.839248 (E_RNA) where: Base-Base interactions energy: -408.314 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.001 local terms energy: -159.524312 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -50.014 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -519.865967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.865967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.177408 (E_RNA) where: Base-Base interactions energy: -373.365 where: short stacking energy: -137.804 Base-Backbone interact. energy: -0.495 local terms energy: -147.317716 where: bonds (distance) C4'-P energy: -29.883 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -489.811975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.811975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.214730 (E_RNA) where: Base-Base interactions energy: -343.542 where: short stacking energy: -125.671 Base-Backbone interact. energy: -0.533 local terms energy: -147.139972 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -490.265101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.265101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.416211 (E_RNA) where: Base-Base interactions energy: -361.705 where: short stacking energy: -132.703 Base-Backbone interact. energy: -1.564 local terms energy: -129.146926 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -471.647883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.647883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.735345 (E_RNA) where: Base-Base interactions energy: -339.335 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.408 local terms energy: -133.992456 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.873 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -476.243324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.002584 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -126.010 Base-Backbone interact. energy: 0.365 local terms energy: -136.558276 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -31.803 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -445.067023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.067023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.498943 (E_RNA) where: Base-Base interactions energy: -320.168 where: short stacking energy: -109.330 Base-Backbone interact. energy: 1.185 local terms energy: -129.516728 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -30.519 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: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -578.284982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.284982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.434040 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -167.374 Base-Backbone interact. energy: -0.071 local terms energy: -159.814436 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -25.775 tors. eta vs tors. theta energy: -50.685 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: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -569.434028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.434028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.624715 (E_RNA) where: Base-Base interactions energy: -415.350 where: short stacking energy: -170.410 Base-Backbone interact. energy: -0.007 local terms energy: -154.623271 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -572.624339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.624339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.812664 (E_RNA) where: Base-Base interactions energy: -410.416 where: short stacking energy: -164.419 Base-Backbone interact. energy: -0.007 local terms energy: -162.389263 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -31.657 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -45.216 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -551.616928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.616928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.084057 (E_RNA) where: Base-Base interactions energy: -394.268 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.002 local terms energy: -157.814839 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -29.480 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -521.154304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.154304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.606443 (E_RNA) where: Base-Base interactions energy: -382.353 where: short stacking energy: -141.904 Base-Backbone interact. energy: 1.102 local terms energy: -140.356118 where: bonds (distance) C4'-P energy: -28.020 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -39.164 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: 1 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -493.018627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.018627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.673560 (E_RNA) where: Base-Base interactions energy: -353.504 where: short stacking energy: -131.985 Base-Backbone interact. energy: 0.430 local terms energy: -140.600416 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -30.477 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -41.884 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: 4 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -482.982579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.982579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.384780 (E_RNA) where: Base-Base interactions energy: -359.496 where: short stacking energy: -133.842 Base-Backbone interact. energy: 2.565 local terms energy: -126.454389 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -32.594 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: 8, replica: 7 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -487.605987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.605987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.284986 (E_RNA) where: Base-Base interactions energy: -356.829 where: short stacking energy: -126.310 Base-Backbone interact. energy: -0.833 local terms energy: -130.622709 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.337 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -37.391 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -458.825057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.825057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.719487 (E_RNA) where: Base-Base interactions energy: -337.957 where: short stacking energy: -125.621 Base-Backbone interact. energy: -0.435 local terms energy: -121.327521 where: bonds (distance) C4'-P energy: -21.988 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -36.820 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -450.243393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.243393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.434109 (E_RNA) where: Base-Base interactions energy: -330.846 where: short stacking energy: -120.597 Base-Backbone interact. energy: -2.119 local terms energy: -118.469591 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -578.779910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.779910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.973066 (E_RNA) where: Base-Base interactions energy: -413.290 where: short stacking energy: -168.958 Base-Backbone interact. energy: -0.658 local terms energy: -165.024600 where: bonds (distance) C4'-P energy: -29.015 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -25.723 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -565.679393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.679393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.894302 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -158.402 Base-Backbone interact. energy: -0.003 local terms energy: -167.076994 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -34.935 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -50.006 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -548.611883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.611883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.830413 (E_RNA) where: Base-Base interactions energy: -392.778 where: short stacking energy: -148.304 Base-Backbone interact. energy: -0.640 local terms energy: -155.412355 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -47.044 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: 8 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -549.401320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.401320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.605911 (E_RNA) where: Base-Base interactions energy: -392.697 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.003 local terms energy: -156.906192 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -519.209526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.209526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.561408 (E_RNA) where: Base-Base interactions energy: -377.884 where: short stacking energy: -149.154 Base-Backbone interact. energy: 1.615 local terms energy: -144.291929 where: bonds (distance) C4'-P energy: -17.277 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -483.585156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.585156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.729823 (E_RNA) where: Base-Base interactions energy: -347.860 where: short stacking energy: -131.911 Base-Backbone interact. energy: -0.164 local terms energy: -141.317782 where: bonds (distance) C4'-P energy: -27.561 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.613 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -482.868741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.868741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642344 (E_RNA) where: Base-Base interactions energy: -350.399 where: short stacking energy: -125.806 Base-Backbone interact. energy: 0.724 local terms energy: -133.967512 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -31.688 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: 8, replica: 4 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -473.245314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.245314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.185719 (E_RNA) where: Base-Base interactions energy: -341.813 where: short stacking energy: -128.143 Base-Backbone interact. energy: 0.452 local terms energy: -132.824507 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -17.233 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -36.518 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -450.880442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.880442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.817749 (E_RNA) where: Base-Base interactions energy: -336.684 where: short stacking energy: -124.202 Base-Backbone interact. energy: -0.419 local terms energy: -114.714067 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -30.832 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -450.186494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.186494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.017406 (E_RNA) where: Base-Base interactions energy: -334.216 where: short stacking energy: -119.519 Base-Backbone interact. energy: 0.762 local terms energy: -119.562669 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -32.618 Dist. restrs. and SS energy: 2.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -581.670286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.670286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.919771 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -172.902 Base-Backbone interact. energy: -0.002 local terms energy: -156.855574 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -30.963 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -48.965 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -554.466955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.466955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.775835 (E_RNA) where: Base-Base interactions energy: -407.440 where: short stacking energy: -160.342 Base-Backbone interact. energy: -0.015 local terms energy: -147.321032 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -44.946 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -568.399651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.399651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.472264 (E_RNA) where: Base-Base interactions energy: -413.527 where: short stacking energy: -161.977 Base-Backbone interact. energy: -0.302 local terms energy: -158.109608 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.467 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -534.017511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.017511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.352801 (E_RNA) where: Base-Base interactions energy: -386.944 where: short stacking energy: -149.170 Base-Backbone interact. energy: -2.541 local terms energy: -148.537473 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -43.796 Dist. restrs. and SS energy: 3.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.670 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -561.131691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.131691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.193479 (E_RNA) where: Base-Base interactions energy: -403.770 where: short stacking energy: -158.770 Base-Backbone interact. energy: -0.477 local terms energy: -156.946214 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -35.369 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -46.679 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -481.391950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.391950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.997481 (E_RNA) where: Base-Base interactions energy: -355.861 where: short stacking energy: -135.984 Base-Backbone interact. energy: 0.044 local terms energy: -129.181185 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -18.898 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 3.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -497.680324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.680324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.449112 (E_RNA) where: Base-Base interactions energy: -378.667 where: short stacking energy: -138.817 Base-Backbone interact. energy: 2.339 local terms energy: -122.121770 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -28.481 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -35.434 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: 8, replica: 4 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -474.814361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.814361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.561770 (E_RNA) where: Base-Base interactions energy: -350.645 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.054 local terms energy: -127.863024 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -31.905 Dist. restrs. and SS energy: 3.747 (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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -478.417563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.417563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.725224 (E_RNA) where: Base-Base interactions energy: -355.255 where: short stacking energy: -133.678 Base-Backbone interact. energy: 3.980 local terms energy: -128.853367 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -433.217660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.217660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.331539 (E_RNA) where: Base-Base interactions energy: -329.195 where: short stacking energy: -116.636 Base-Backbone interact. energy: 1.310 local terms energy: -106.445753 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -29.898 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -578.965797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.965797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.078294 (E_RNA) where: Base-Base interactions energy: -418.666 where: short stacking energy: -163.001 Base-Backbone interact. energy: -0.001 local terms energy: -160.411229 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -25.321 tors. eta vs tors. theta energy: -50.988 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: 324 Temperature: 0.950000 Total energy: -561.931467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.931467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.164079 (E_RNA) where: Base-Base interactions energy: -402.488 where: short stacking energy: -156.534 Base-Backbone interact. energy: -0.001 local terms energy: -159.674589 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.865 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: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -537.612199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.612199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.067507 (E_RNA) where: Base-Base interactions energy: -393.167 where: short stacking energy: -151.230 Base-Backbone interact. energy: 0.360 local terms energy: -145.260314 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -40.663 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -551.937059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.937059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.346025 (E_RNA) where: Base-Base interactions energy: -396.055 where: short stacking energy: -164.373 Base-Backbone interact. energy: -0.032 local terms energy: -158.206702 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -546.208456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.208456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.435767 (E_RNA) where: Base-Base interactions energy: -391.330 where: short stacking energy: -145.634 Base-Backbone interact. energy: -0.673 local terms energy: -154.432934 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -475.947683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.947683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.186259 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -129.718 Base-Backbone interact. energy: -0.249 local terms energy: -127.137925 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -483.045664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.045664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.538621 (E_RNA) where: Base-Base interactions energy: -357.015 where: short stacking energy: -140.913 Base-Backbone interact. energy: -2.331 local terms energy: -126.192567 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -499.008554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.008554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.576135 (E_RNA) where: Base-Base interactions energy: -364.898 where: short stacking energy: -131.915 Base-Backbone interact. energy: 0.146 local terms energy: -134.824112 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -35.053 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -459.623297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.623297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.458233 (E_RNA) where: Base-Base interactions energy: -337.418 where: short stacking energy: -126.601 Base-Backbone interact. energy: -1.133 local terms energy: -121.907716 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.726 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -441.254137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.254137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.367639 (E_RNA) where: Base-Base interactions energy: -331.947 where: short stacking energy: -129.010 Base-Backbone interact. energy: 2.256 local terms energy: -112.676830 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -578.168035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.168035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.490373 (E_RNA) where: Base-Base interactions energy: -412.057 where: short stacking energy: -165.765 Base-Backbone interact. energy: -0.416 local terms energy: -166.017603 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -33.298 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -50.790 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: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -573.570085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.570085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.667390 (E_RNA) where: Base-Base interactions energy: -413.144 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.002 local terms energy: -160.521705 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -51.507 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -523.477385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.833887 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -133.892 Base-Backbone interact. energy: -0.460 local terms energy: -146.196267 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -35.169 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: 325 Temperature: 1.050000 Total energy: -555.729816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.729816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137674 (E_RNA) where: Base-Base interactions energy: -401.033 where: short stacking energy: -156.945 Base-Backbone interact. energy: -0.283 local terms energy: -154.821473 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -30.230 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -46.517 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -570.126111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.126111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.239739 (E_RNA) where: Base-Base interactions energy: -417.985 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.008 local terms energy: -152.247460 where: bonds (distance) C4'-P energy: -27.333 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -51.524 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: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -502.087054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.087054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.516786 (E_RNA) where: Base-Base interactions energy: -370.523 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.844 local terms energy: -131.149091 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -34.571 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: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -477.183119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.183119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.783505 (E_RNA) where: Base-Base interactions energy: -343.873 where: short stacking energy: -131.254 Base-Backbone interact. energy: -1.688 local terms energy: -133.721429 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -469.900704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.900704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.942709 (E_RNA) where: Base-Base interactions energy: -338.357 where: short stacking energy: -125.575 Base-Backbone interact. energy: 0.498 local terms energy: -134.083332 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -464.048882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.048882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.144658 (E_RNA) where: Base-Base interactions energy: -336.538 where: short stacking energy: -128.235 Base-Backbone interact. energy: -0.947 local terms energy: -130.659846 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -470.365347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.365347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.370364 (E_RNA) where: Base-Base interactions energy: -343.988 where: short stacking energy: -133.523 Base-Backbone interact. energy: -1.178 local terms energy: -129.427315 where: bonds (distance) C4'-P energy: -30.275 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -34.905 Dist. restrs. and SS energy: 4.005 (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: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -565.164933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.164933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242344 (E_RNA) where: Base-Base interactions energy: -405.741 where: short stacking energy: -153.766 Base-Backbone interact. energy: -0.245 local terms energy: -159.255717 where: bonds (distance) C4'-P energy: -31.558 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -559.153403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.153403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445180 (E_RNA) where: Base-Base interactions energy: -404.583 where: short stacking energy: -160.087 Base-Backbone interact. energy: -0.003 local terms energy: -154.859285 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -44.419 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: 326 Temperature: 1.000000 Total energy: -551.131555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.131555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.360393 (E_RNA) where: Base-Base interactions energy: -400.422 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.002 local terms energy: -150.936416 where: bonds (distance) C4'-P energy: -28.963 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -44.764 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -537.124700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.124700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.997629 (E_RNA) where: Base-Base interactions energy: -396.921 where: short stacking energy: -151.138 Base-Backbone interact. energy: -0.182 local terms energy: -140.895042 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -554.676540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.676540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.087280 (E_RNA) where: Base-Base interactions energy: -413.298 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.042 local terms energy: -142.875821 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -491.654220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.654220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.102045 (E_RNA) where: Base-Base interactions energy: -369.203 where: short stacking energy: -140.778 Base-Backbone interact. energy: 1.665 local terms energy: -124.564209 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -34.896 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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -510.327883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.705191 (E_RNA) where: Base-Base interactions energy: -364.539 where: short stacking energy: -132.667 Base-Backbone interact. energy: -1.099 local terms energy: -145.066711 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -21.188 tors. eta vs tors. theta energy: -34.330 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: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -459.957794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.957794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.962230 (E_RNA) where: Base-Base interactions energy: -332.172 where: short stacking energy: -129.645 Base-Backbone interact. energy: -1.065 local terms energy: -129.626989 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -473.395113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.395113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.254912 (E_RNA) where: Base-Base interactions energy: -355.565 where: short stacking energy: -134.150 Base-Backbone interact. energy: 0.770 local terms energy: -119.459139 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -34.493 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: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -457.867004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.867004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.969158 (E_RNA) where: Base-Base interactions energy: -339.769 where: short stacking energy: -118.589 Base-Backbone interact. energy: 0.923 local terms energy: -120.122953 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -31.945 flat angles C4'-P-C4' energy: -20.641 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -568.763026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.763026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.059190 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -161.213 Base-Backbone interact. energy: -0.675 local terms energy: -155.089282 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.854 Dist. restrs. and SS energy: 0.296 (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: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -564.680961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.680961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.831421 (E_RNA) where: Base-Base interactions energy: -401.975 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.043 local terms energy: -162.813518 where: bonds (distance) C4'-P energy: -28.012 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -50.496 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: 327 Temperature: 1.000000 Total energy: -560.179726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.179726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.279774 (E_RNA) where: Base-Base interactions energy: -395.822 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.280 local terms energy: -164.178024 where: bonds (distance) C4'-P energy: -31.253 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -550.801315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.801315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.971079 (E_RNA) where: Base-Base interactions energy: -401.496 where: short stacking energy: -159.202 Base-Backbone interact. energy: -0.105 local terms energy: -149.370270 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -28.659 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -516.039325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.039325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.338023 (E_RNA) where: Base-Base interactions energy: -380.034 where: short stacking energy: -146.429 Base-Backbone interact. energy: 7.821 local terms energy: -146.198846 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 2.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -504.871180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.215637 (E_RNA) where: Base-Base interactions energy: -369.576 where: short stacking energy: -147.095 Base-Backbone interact. energy: 0.493 local terms energy: -137.131804 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -42.573 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -481.254465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.254465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.868570 (E_RNA) where: Base-Base interactions energy: -353.626 where: short stacking energy: -138.282 Base-Backbone interact. energy: -1.138 local terms energy: -131.104594 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -487.219555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.219555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.960594 (E_RNA) where: Base-Base interactions energy: -361.388 where: short stacking energy: -130.646 Base-Backbone interact. energy: -0.105 local terms energy: -126.467513 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -16.140 tors. eta vs tors. theta energy: -34.651 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -460.514691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.514691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.686178 (E_RNA) where: Base-Base interactions energy: -347.521 where: short stacking energy: -127.276 Base-Backbone interact. energy: -1.219 local terms energy: -112.946476 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -31.745 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: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -440.620746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.620746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.882191 (E_RNA) where: Base-Base interactions energy: -322.456 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.609 local terms energy: -121.152770 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -570.072696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.072696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165799 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -156.572 Base-Backbone interact. energy: -0.173 local terms energy: -160.954636 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -50.986 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: 328 Temperature: 0.950000 Total energy: -573.905801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.905801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.627735 (E_RNA) where: Base-Base interactions energy: -403.086 where: short stacking energy: -159.138 Base-Backbone interact. energy: -0.001 local terms energy: -171.541018 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -32.896 flat angles C4'-P-C4' energy: -33.673 flat angles P-C4'-P energy: -27.266 tors. eta vs tors. theta energy: -47.175 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: 3, replica: 6 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -562.913875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.913875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.127084 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.004 local terms energy: -159.567691 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -32.165 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -25.803 tors. eta vs tors. theta energy: -45.725 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: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -549.384987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.384987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.630595 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -149.424 Base-Backbone interact. energy: -0.002 local terms energy: -160.078831 where: bonds (distance) C4'-P energy: -30.287 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -519.747134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.747134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.261122 (E_RNA) where: Base-Base interactions energy: -383.731 where: short stacking energy: -138.421 Base-Backbone interact. energy: -0.052 local terms energy: -136.478160 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -14.503 tors. eta vs tors. theta energy: -39.050 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -509.172576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.172576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.958693 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -136.858 Base-Backbone interact. energy: 5.788 local terms energy: -139.493013 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -468.723161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.723161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.896030 (E_RNA) where: Base-Base interactions energy: -344.924 where: short stacking energy: -133.385 Base-Backbone interact. energy: -0.389 local terms energy: -125.583021 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -32.406 Dist. restrs. and SS energy: 2.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -449.964802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.964802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.669577 (E_RNA) where: Base-Base interactions energy: -324.248 where: short stacking energy: -118.174 Base-Backbone interact. energy: 0.365 local terms energy: -127.785810 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -468.126016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.126016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.202939 (E_RNA) where: Base-Base interactions energy: -345.879 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.153 local terms energy: -125.170556 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -23.693 tors. eta vs tors. theta energy: -33.778 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: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -464.051440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.051440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.542521 (E_RNA) where: Base-Base interactions energy: -328.893 where: short stacking energy: -121.472 Base-Backbone interact. energy: -1.122 local terms energy: -135.526914 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -33.467 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -568.892647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.545947 (E_RNA) where: Base-Base interactions energy: -406.007 where: short stacking energy: -165.877 Base-Backbone interact. energy: -0.075 local terms energy: -164.357096 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -30.680 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.653 (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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -574.885528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.885528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982220 (E_RNA) where: Base-Base interactions energy: -420.720 where: short stacking energy: -168.318 Base-Backbone interact. energy: -0.029 local terms energy: -154.233420 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -47.567 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: 329 Temperature: 1.000000 Total energy: -555.157971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.157971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.336718 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -161.312 Base-Backbone interact. energy: -0.031 local terms energy: -150.930584 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.754 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -540.326090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.326090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.983031 (E_RNA) where: Base-Base interactions energy: -387.745 where: short stacking energy: -147.961 Base-Backbone interact. energy: -0.004 local terms energy: -154.077359 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -33.696 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -44.579 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -519.389314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.389314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.836005 (E_RNA) where: Base-Base interactions energy: -373.400 where: short stacking energy: -139.841 Base-Backbone interact. energy: 0.075 local terms energy: -146.511786 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -510.144442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.144442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.608170 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -150.880 Base-Backbone interact. energy: 0.529 local terms energy: -128.681846 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -38.763 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: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -468.521962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.521962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.865809 (E_RNA) where: Base-Base interactions energy: -347.583 where: short stacking energy: -135.752 Base-Backbone interact. energy: 2.738 local terms energy: -125.021328 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -28.330 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -464.162968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.162968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.502353 (E_RNA) where: Base-Base interactions energy: -334.168 where: short stacking energy: -131.259 Base-Backbone interact. energy: -0.889 local terms energy: -132.525054 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 2.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -433.951447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.951447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.332884 (E_RNA) where: Base-Base interactions energy: -322.985 where: short stacking energy: -121.134 Base-Backbone interact. energy: -0.223 local terms energy: -115.124234 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -28.418 Dist. restrs. and SS energy: 4.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -449.340716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.340716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.780380 (E_RNA) where: Base-Base interactions energy: -338.630 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.630 local terms energy: -110.520233 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -33.867 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -584.152673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.152673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.214452 (E_RNA) where: Base-Base interactions energy: -417.094 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.001 local terms energy: -167.119348 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -30.056 tors. eta vs tors. theta energy: -50.641 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -553.066385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.066385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.344823 (E_RNA) where: Base-Base interactions energy: -402.469 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.105 local terms energy: -150.770775 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -29.730 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -47.489 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -551.863611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.863611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250269 (E_RNA) where: Base-Base interactions energy: -402.754 where: short stacking energy: -156.199 Base-Backbone interact. energy: -0.044 local terms energy: -149.452092 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -44.834 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -544.913054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.913054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.130289 (E_RNA) where: Base-Base interactions energy: -393.711 where: short stacking energy: -153.983 Base-Backbone interact. energy: -0.057 local terms energy: -151.362149 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -26.494 tors. eta vs tors. theta energy: -42.243 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -512.358736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.358736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.686938 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -142.432 Base-Backbone interact. energy: -1.231 local terms energy: -136.877876 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -31.328 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -500.526647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.526647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.961922 (E_RNA) where: Base-Base interactions energy: -358.788 where: short stacking energy: -127.151 Base-Backbone interact. energy: 0.702 local terms energy: -143.875444 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -483.955322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.955322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.140425 (E_RNA) where: Base-Base interactions energy: -349.586 where: short stacking energy: -139.719 Base-Backbone interact. energy: -0.024 local terms energy: -135.531203 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -36.252 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -450.492721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.492721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.334349 (E_RNA) where: Base-Base interactions energy: -334.763 where: short stacking energy: -115.913 Base-Backbone interact. energy: 0.268 local terms energy: -118.839163 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 2.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -462.425496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.425496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.508371 (E_RNA) where: Base-Base interactions energy: -341.334 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.169 local terms energy: -122.004599 where: bonds (distance) C4'-P energy: -12.992 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -20.717 tors. eta vs tors. theta energy: -32.628 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -447.812683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.812683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853298 (E_RNA) where: Base-Base interactions energy: -326.241 where: short stacking energy: -119.192 Base-Backbone interact. energy: 3.482 local terms energy: -128.093909 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -31.307 Dist. restrs. and SS energy: 3.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -578.057581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.057581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.192005 (E_RNA) where: Base-Base interactions energy: -413.621 where: short stacking energy: -162.975 Base-Backbone interact. energy: -0.003 local terms energy: -164.567353 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -32.769 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -557.699800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.699800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.771195 (E_RNA) where: Base-Base interactions energy: -408.255 where: short stacking energy: -162.684 Base-Backbone interact. energy: -0.215 local terms energy: -149.301290 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -28.522 tors. eta vs tors. theta energy: -47.051 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: 6 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -549.153583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.153583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.502468 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -154.048 Base-Backbone interact. energy: -0.002 local terms energy: -153.996886 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -49.161 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -553.649415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.900309 (E_RNA) where: Base-Base interactions energy: -393.674 where: short stacking energy: -154.378 Base-Backbone interact. energy: -0.120 local terms energy: -160.106711 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -45.987 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: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -524.270903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.270903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.761232 (E_RNA) where: Base-Base interactions energy: -386.954 where: short stacking energy: -141.280 Base-Backbone interact. energy: 0.394 local terms energy: -138.200686 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -36.506 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: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -498.741957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.741957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.828452 (E_RNA) where: Base-Base interactions energy: -356.741 where: short stacking energy: -137.796 Base-Backbone interact. energy: 2.875 local terms energy: -147.962957 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -41.261 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: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -491.530093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.530093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.388231 (E_RNA) where: Base-Base interactions energy: -352.606 where: short stacking energy: -135.972 Base-Backbone interact. energy: 0.512 local terms energy: -141.293927 where: bonds (distance) C4'-P energy: -28.979 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -37.392 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: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -450.013908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.013908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.185619 (E_RNA) where: Base-Base interactions energy: -329.696 where: short stacking energy: -125.333 Base-Backbone interact. energy: 2.130 local terms energy: -125.620195 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -36.055 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: 9, replica: 4 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -445.436651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.436651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.431112 (E_RNA) where: Base-Base interactions energy: -327.869 where: short stacking energy: -121.316 Base-Backbone interact. energy: -0.029 local terms energy: -118.533494 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -31.972 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: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -443.512464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.512464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.502818 (E_RNA) where: Base-Base interactions energy: -315.247 where: short stacking energy: -119.713 Base-Backbone interact. energy: -0.419 local terms energy: -128.837375 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -32.868 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: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -574.981148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.981148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287036 (E_RNA) where: Base-Base interactions energy: -410.279 where: short stacking energy: -161.353 Base-Backbone interact. energy: -0.457 local terms energy: -164.551070 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -32.699 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -580.484463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.484463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.671568 (E_RNA) where: Base-Base interactions energy: -419.406 where: short stacking energy: -169.233 Base-Backbone interact. energy: -0.000 local terms energy: -161.265713 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -22.311 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -557.585012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.585012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.716587 (E_RNA) where: Base-Base interactions energy: -399.392 where: short stacking energy: -152.005 Base-Backbone interact. energy: -0.575 local terms energy: -157.749457 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -44.042 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: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -544.814718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.814718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.220189 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -156.528 Base-Backbone interact. energy: -0.001 local terms energy: -150.489177 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -48.742 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -517.583143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.583143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.629939 (E_RNA) where: Base-Base interactions energy: -381.608 where: short stacking energy: -142.116 Base-Backbone interact. energy: 1.424 local terms energy: -137.445252 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -30.064 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -478.529538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.529538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.497995 (E_RNA) where: Base-Base interactions energy: -349.962 where: short stacking energy: -129.003 Base-Backbone interact. energy: 3.617 local terms energy: -134.152969 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -30.078 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -36.819 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -501.198725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.198725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.863392 (E_RNA) where: Base-Base interactions energy: -366.599 where: short stacking energy: -130.012 Base-Backbone interact. energy: 0.554 local terms energy: -135.818497 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -456.867919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.867919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.792137 (E_RNA) where: Base-Base interactions energy: -337.808 where: short stacking energy: -116.061 Base-Backbone interact. energy: -0.062 local terms energy: -119.922330 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -31.233 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -452.127900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.127900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.807396 (E_RNA) where: Base-Base interactions energy: -328.040 where: short stacking energy: -120.069 Base-Backbone interact. energy: 1.111 local terms energy: -125.878254 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -445.452873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.452873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.878461 (E_RNA) where: Base-Base interactions energy: -337.837 where: short stacking energy: -125.346 Base-Backbone interact. energy: 0.762 local terms energy: -110.803411 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -32.456 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: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -575.681796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801006 (E_RNA) where: Base-Base interactions energy: -415.298 where: short stacking energy: -167.930 Base-Backbone interact. energy: -0.240 local terms energy: -160.262934 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -28.308 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -49.972 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -568.547302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.737099 (E_RNA) where: Base-Base interactions energy: -409.815 where: short stacking energy: -161.569 Base-Backbone interact. energy: -0.015 local terms energy: -158.907373 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -48.468 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -565.887361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.887361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.339979 (E_RNA) where: Base-Base interactions energy: -407.555 where: short stacking energy: -162.581 Base-Backbone interact. energy: -0.152 local terms energy: -158.633822 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -48.075 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -545.966883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165211 (E_RNA) where: Base-Base interactions energy: -396.757 where: short stacking energy: -152.086 Base-Backbone interact. energy: -0.056 local terms energy: -149.352375 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -511.112708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.112708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539751 (E_RNA) where: Base-Base interactions energy: -368.373 where: short stacking energy: -138.424 Base-Backbone interact. energy: 0.789 local terms energy: -143.955631 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -494.721619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.721619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.433661 (E_RNA) where: Base-Base interactions energy: -360.240 where: short stacking energy: -130.617 Base-Backbone interact. energy: -0.507 local terms energy: -135.871463 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -32.274 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -489.769382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.769382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.718875 (E_RNA) where: Base-Base interactions energy: -359.483 where: short stacking energy: -133.321 Base-Backbone interact. energy: -1.079 local terms energy: -130.429119 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -479.463221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.463221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.924042 (E_RNA) where: Base-Base interactions energy: -352.746 where: short stacking energy: -126.741 Base-Backbone interact. energy: 1.294 local terms energy: -129.437096 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -29.599 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -452.778921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.906546 (E_RNA) where: Base-Base interactions energy: -328.110 where: short stacking energy: -117.777 Base-Backbone interact. energy: 1.122 local terms energy: -127.126166 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -458.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.644891 (E_RNA) where: Base-Base interactions energy: -323.273 where: short stacking energy: -115.381 Base-Backbone interact. energy: -1.273 local terms energy: -136.098691 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -35.791 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: 1, replica: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -575.060430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.060430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.184487 (E_RNA) where: Base-Base interactions energy: -416.145 where: short stacking energy: -165.881 Base-Backbone interact. energy: -0.072 local terms energy: -158.967261 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -47.696 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: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -570.129201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.129201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.409019 (E_RNA) where: Base-Base interactions energy: -411.482 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.009 local terms energy: -158.919003 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -552.946267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.946267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.210861 (E_RNA) where: Base-Base interactions energy: -396.214 where: short stacking energy: -159.468 Base-Backbone interact. energy: 0.321 local terms energy: -157.317759 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -48.042 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -562.388646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.388646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.580547 (E_RNA) where: Base-Base interactions energy: -401.180 where: short stacking energy: -159.583 Base-Backbone interact. energy: -0.013 local terms energy: -161.387757 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -492.923921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.923921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.780056 (E_RNA) where: Base-Base interactions energy: -352.873 where: short stacking energy: -141.797 Base-Backbone interact. energy: -0.289 local terms energy: -140.617124 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -34.239 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: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -498.551977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.551977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.776755 (E_RNA) where: Base-Base interactions energy: -366.590 where: short stacking energy: -144.224 Base-Backbone interact. energy: -1.082 local terms energy: -132.497550 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 1.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -467.847661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.847661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.419920 (E_RNA) where: Base-Base interactions energy: -357.955 where: short stacking energy: -122.852 Base-Backbone interact. energy: -0.370 local terms energy: -112.094209 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -30.790 Dist. restrs. and SS energy: 2.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -448.939733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.939733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.586713 (E_RNA) where: Base-Base interactions energy: -332.774 where: short stacking energy: -120.092 Base-Backbone interact. energy: 0.421 local terms energy: -121.234144 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -461.937841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.937841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.017643 (E_RNA) where: Base-Base interactions energy: -334.739 where: short stacking energy: -125.148 Base-Backbone interact. energy: 0.381 local terms energy: -128.659470 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -451.595030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.595030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.122423 (E_RNA) where: Base-Base interactions energy: -342.673 where: short stacking energy: -122.462 Base-Backbone interact. energy: 0.645 local terms energy: -112.094159 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -36.444 Dist. restrs. and SS energy: 2.527 (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: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -571.218132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.218132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669175 (E_RNA) where: Base-Base interactions energy: -410.777 where: short stacking energy: -161.404 Base-Backbone interact. energy: 0.134 local terms energy: -161.026089 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -566.222244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.222244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.674200 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -164.626 Base-Backbone interact. energy: -0.002 local terms energy: -155.959257 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -553.126146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.126146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.185143 (E_RNA) where: Base-Base interactions energy: -397.130 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.003 local terms energy: -156.052431 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -44.294 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: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -563.565667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.565667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.791286 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -161.854 Base-Backbone interact. energy: -0.157 local terms energy: -160.440926 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -50.673 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -501.744100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.744100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.279805 (E_RNA) where: Base-Base interactions energy: -376.267 where: short stacking energy: -143.224 Base-Backbone interact. energy: 0.606 local terms energy: -126.619102 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -36.908 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -481.196894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.196894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.136655 (E_RNA) where: Base-Base interactions energy: -355.396 where: short stacking energy: -129.184 Base-Backbone interact. energy: -0.812 local terms energy: -125.928865 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -491.288858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.288858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.963190 (E_RNA) where: Base-Base interactions energy: -362.461 where: short stacking energy: -132.889 Base-Backbone interact. energy: 0.419 local terms energy: -129.921211 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -477.037226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.037226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.677034 (E_RNA) where: Base-Base interactions energy: -349.058 where: short stacking energy: -126.153 Base-Backbone interact. energy: -0.882 local terms energy: -127.736900 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -32.746 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -466.724760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.724760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.258667 (E_RNA) where: Base-Base interactions energy: -328.283 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.250 local terms energy: -140.725818 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.494 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -411.734130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.734130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.208837 (E_RNA) where: Base-Base interactions energy: -309.103 where: short stacking energy: -116.145 Base-Backbone interact. energy: -0.691 local terms energy: -104.414706 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -12.935 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -24.615 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -570.946950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.946950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.023488 (E_RNA) where: Base-Base interactions energy: -420.086 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.077 local terms energy: -150.859753 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -30.576 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -562.619726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.619726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.825702 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.007 local terms energy: -152.700036 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -561.795328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.795328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.852920 (E_RNA) where: Base-Base interactions energy: -401.553 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.074 local terms energy: -160.225833 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -49.168 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: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -539.402520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.402520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.975214 (E_RNA) where: Base-Base interactions energy: -391.019 where: short stacking energy: -152.245 Base-Backbone interact. energy: -0.004 local terms energy: -148.951985 where: bonds (distance) C4'-P energy: -28.252 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -44.713 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -502.282737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.282737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.663753 (E_RNA) where: Base-Base interactions energy: -374.169 where: short stacking energy: -131.530 Base-Backbone interact. energy: 1.812 local terms energy: -130.306752 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -33.186 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -492.359764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.359764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.658579 (E_RNA) where: Base-Base interactions energy: -358.848 where: short stacking energy: -129.702 Base-Backbone interact. energy: -0.943 local terms energy: -132.866706 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -36.556 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -479.876356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.876356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.990931 (E_RNA) where: Base-Base interactions energy: -351.370 where: short stacking energy: -125.166 Base-Backbone interact. energy: 0.109 local terms energy: -129.729990 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -25.369 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -31.783 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: 4 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -478.397703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.397703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.146208 (E_RNA) where: Base-Base interactions energy: -362.093 where: short stacking energy: -136.289 Base-Backbone interact. energy: 2.399 local terms energy: -119.452797 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -459.846619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.846619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.117294 (E_RNA) where: Base-Base interactions energy: -349.508 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.958 local terms energy: -111.651169 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -417.563460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.563460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.252409 (E_RNA) where: Base-Base interactions energy: -297.853 where: short stacking energy: -102.471 Base-Backbone interact. energy: -1.254 local terms energy: -121.146218 where: bonds (distance) C4'-P energy: -22.063 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -25.261 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -573.620926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.620926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762513 (E_RNA) where: Base-Base interactions energy: -417.643 where: short stacking energy: -165.863 Base-Backbone interact. energy: -0.005 local terms energy: -156.114978 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -49.426 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -576.592728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.592728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691060 (E_RNA) where: Base-Base interactions energy: -417.327 where: short stacking energy: -167.176 Base-Backbone interact. energy: -0.002 local terms energy: -159.362189 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -551.077774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.077774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.556381 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -154.846 Base-Backbone interact. energy: -0.575 local terms energy: -158.227634 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -44.444 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: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -560.170762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.170762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.443011 (E_RNA) where: Base-Base interactions energy: -393.592 where: short stacking energy: -157.287 Base-Backbone interact. energy: -0.167 local terms energy: -166.683580 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -519.185554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.185554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.298911 (E_RNA) where: Base-Base interactions energy: -386.048 where: short stacking energy: -141.323 Base-Backbone interact. energy: -1.109 local terms energy: -132.142129 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -477.616621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.616621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.137450 (E_RNA) where: Base-Base interactions energy: -348.075 where: short stacking energy: -132.758 Base-Backbone interact. energy: 0.712 local terms energy: -131.774456 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -32.910 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: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -481.821699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.821699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.566257 (E_RNA) where: Base-Base interactions energy: -367.921 where: short stacking energy: -139.261 Base-Backbone interact. energy: 0.753 local terms energy: -115.399007 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -32.603 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -468.789959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.789959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.167416 (E_RNA) where: Base-Base interactions energy: -345.107 where: short stacking energy: -129.234 Base-Backbone interact. energy: -0.789 local terms energy: -124.557656 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -453.636673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.636673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.194630 (E_RNA) where: Base-Base interactions energy: -326.567 where: short stacking energy: -118.612 Base-Backbone interact. energy: 0.490 local terms energy: -129.116897 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -404.122191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.122191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.370960 (E_RNA) where: Base-Base interactions energy: -310.181 where: short stacking energy: -117.715 Base-Backbone interact. energy: 1.857 local terms energy: -101.047413 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -26.716 Dist. restrs. and SS energy: 5.249 (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: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -583.632859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.632859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.917073 (E_RNA) where: Base-Base interactions energy: -410.559 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.003 local terms energy: -173.355030 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -51.976 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: 2, replica: 6 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -567.321910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.321910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.421017 (E_RNA) where: Base-Base interactions energy: -410.943 where: short stacking energy: -162.756 Base-Backbone interact. energy: -0.043 local terms energy: -156.434939 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -32.019 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -46.506 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -569.636446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.636446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.983847 (E_RNA) where: Base-Base interactions energy: -401.310 where: short stacking energy: -159.650 Base-Backbone interact. energy: -0.001 local terms energy: -169.260860 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -27.447 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.347 (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: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -542.397809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.397809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.897541 (E_RNA) where: Base-Base interactions energy: -396.764 where: short stacking energy: -158.329 Base-Backbone interact. energy: -0.156 local terms energy: -145.977621 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -24.393 tors. eta vs tors. theta energy: -43.897 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: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -519.810615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.810615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.466025 (E_RNA) where: Base-Base interactions energy: -388.445 where: short stacking energy: -144.995 Base-Backbone interact. energy: -0.436 local terms energy: -131.585218 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -18.412 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -481.598959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.598959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.726119 (E_RNA) where: Base-Base interactions energy: -354.578 where: short stacking energy: -126.016 Base-Backbone interact. energy: -0.178 local terms energy: -129.970488 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -482.378364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.378364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.268467 (E_RNA) where: Base-Base interactions energy: -358.585 where: short stacking energy: -129.693 Base-Backbone interact. energy: -0.341 local terms energy: -125.342305 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -474.232052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.232052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.015989 (E_RNA) where: Base-Base interactions energy: -344.157 where: short stacking energy: -130.619 Base-Backbone interact. energy: -0.124 local terms energy: -130.735593 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -31.143 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: 4 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -466.103013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.103013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.329483 (E_RNA) where: Base-Base interactions energy: -346.721 where: short stacking energy: -117.456 Base-Backbone interact. energy: 1.794 local terms energy: -121.402566 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -27.362 flat angles C4'-P-C4' energy: -25.594 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -30.076 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: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -407.606700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.606700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.961625 (E_RNA) where: Base-Base interactions energy: -306.224 where: short stacking energy: -116.044 Base-Backbone interact. energy: 3.904 local terms energy: -109.641296 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -32.342 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: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -565.616098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.616098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.987812 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -158.742 Base-Backbone interact. energy: -0.044 local terms energy: -163.498810 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -568.480352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.480352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.684531 (E_RNA) where: Base-Base interactions energy: -414.450 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.157 local terms energy: -154.077620 where: bonds (distance) C4'-P energy: -24.122 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.048 tors. eta vs tors. theta energy: -48.783 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: 339 Temperature: 1.000000 Total energy: -565.703050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.878043 (E_RNA) where: Base-Base interactions energy: -412.978 where: short stacking energy: -164.913 Base-Backbone interact. energy: -0.009 local terms energy: -152.890737 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -49.442 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: 8 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -544.113329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.113329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.328786 (E_RNA) where: Base-Base interactions energy: -392.995 where: short stacking energy: -154.457 Base-Backbone interact. energy: -0.004 local terms energy: -151.329523 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -21.336 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -505.966849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.966849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.543864 (E_RNA) where: Base-Base interactions energy: -368.661 where: short stacking energy: -133.278 Base-Backbone interact. energy: 1.455 local terms energy: -139.337882 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -38.273 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: 339 Temperature: 1.150000 Total energy: -496.481409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.481409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838918 (E_RNA) where: Base-Base interactions energy: -357.329 where: short stacking energy: -134.699 Base-Backbone interact. energy: -0.512 local terms energy: -140.997638 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -36.883 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: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -462.122556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.122556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.683446 (E_RNA) where: Base-Base interactions energy: -344.636 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.335 local terms energy: -118.711946 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -29.080 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: 8, replica: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -479.319231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.319231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.463285 (E_RNA) where: Base-Base interactions energy: -356.575 where: short stacking energy: -138.814 Base-Backbone interact. energy: -0.781 local terms energy: -123.106722 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -28.563 flat angles P-C4'-P energy: -22.569 tors. eta vs tors. theta energy: -36.026 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: 9, replica: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -456.281935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.281935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.611683 (E_RNA) where: Base-Base interactions energy: -340.886 where: short stacking energy: -126.796 Base-Backbone interact. energy: 2.153 local terms energy: -118.878719 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -37.849 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: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -398.877713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.877713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.017042 (E_RNA) where: Base-Base interactions energy: -295.189 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.780 local terms energy: -110.048483 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -12.410 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -32.851 Dist. restrs. and SS energy: 7.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -570.156445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.156445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.351328 (E_RNA) where: Base-Base interactions energy: -405.703 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.303 local terms energy: -164.345523 where: bonds (distance) C4'-P energy: -32.924 bonds (distance) P-C4' energy: -30.655 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -47.581 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -575.017103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.017103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.345494 (E_RNA) where: Base-Base interactions energy: -415.865 where: short stacking energy: -165.359 Base-Backbone interact. energy: -0.043 local terms energy: -159.437704 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -51.632 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: 8 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -560.903074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.903074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.122845 (E_RNA) where: Base-Base interactions energy: -408.281 where: short stacking energy: -157.617 Base-Backbone interact. energy: -0.241 local terms energy: -152.600296 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -554.411576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.411576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.706566 (E_RNA) where: Base-Base interactions energy: -404.811 where: short stacking energy: -158.330 Base-Backbone interact. energy: -0.138 local terms energy: -149.756913 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -46.418 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -505.047872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.047872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.903748 (E_RNA) where: Base-Base interactions energy: -360.286 where: short stacking energy: -140.500 Base-Backbone interact. energy: -1.122 local terms energy: -145.496484 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -513.163048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.163048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.101923 (E_RNA) where: Base-Base interactions energy: -374.025 where: short stacking energy: -140.374 Base-Backbone interact. energy: 0.477 local terms energy: -140.554089 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -40.500 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -482.204667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.204667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.577499 (E_RNA) where: Base-Base interactions energy: -349.633 where: short stacking energy: -131.502 Base-Backbone interact. energy: -0.504 local terms energy: -134.440663 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 2.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -463.750318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.750318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.611764 (E_RNA) where: Base-Base interactions energy: -348.433 where: short stacking energy: -127.640 Base-Backbone interact. energy: -0.318 local terms energy: -116.860185 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -31.460 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: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -461.247310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.247310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.988387 (E_RNA) where: Base-Base interactions energy: -337.704 where: short stacking energy: -121.162 Base-Backbone interact. energy: 1.131 local terms energy: -127.415588 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 2.741 (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: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -397.067434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.067434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.116448 (E_RNA) where: Base-Base interactions energy: -295.219 where: short stacking energy: -108.358 Base-Backbone interact. energy: -0.109 local terms energy: -106.696948 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 3.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -570.215833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.215833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.515170 (E_RNA) where: Base-Base interactions energy: -411.715 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.004 local terms energy: -160.525226 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -571.245621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.245621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.428431 (E_RNA) where: Base-Base interactions energy: -404.705 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.003 local terms energy: -166.720824 where: bonds (distance) C4'-P energy: -29.303 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -49.495 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: 8 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -558.243264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.243264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.380147 (E_RNA) where: Base-Base interactions energy: -395.632 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.254 local terms energy: -162.493478 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -500.816986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.816986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.331683 (E_RNA) where: Base-Base interactions energy: -374.863 where: short stacking energy: -134.574 Base-Backbone interact. energy: 2.611 local terms energy: -133.079518 where: bonds (distance) C4'-P energy: -25.867 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -29.699 Dist. restrs. and SS energy: 4.515 (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: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -554.404755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.404755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.537598 (E_RNA) where: Base-Base interactions energy: -405.519 where: short stacking energy: -165.031 Base-Backbone interact. energy: -0.001 local terms energy: -150.619173 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.602 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -502.803356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.803356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.047676 (E_RNA) where: Base-Base interactions energy: -371.931 where: short stacking energy: -143.621 Base-Backbone interact. energy: -1.668 local terms energy: -130.448603 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -487.647616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.647616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881571 (E_RNA) where: Base-Base interactions energy: -357.962 where: short stacking energy: -131.342 Base-Backbone interact. energy: 3.758 local terms energy: -135.449293 where: bonds (distance) C4'-P energy: -28.198 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -462.739770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.739770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.310262 (E_RNA) where: Base-Base interactions energy: -332.389 where: short stacking energy: -117.998 Base-Backbone interact. energy: 0.107 local terms energy: -132.028708 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -456.698931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.698931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.965472 (E_RNA) where: Base-Base interactions energy: -326.801 where: short stacking energy: -124.337 Base-Backbone interact. energy: 0.620 local terms energy: -132.785083 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -35.935 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: 10, replica: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -389.032239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.723724 (E_RNA) where: Base-Base interactions energy: -284.838 where: short stacking energy: -101.805 Base-Backbone interact. energy: -0.918 local terms energy: -112.967976 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -30.446 Dist. restrs. and SS energy: 9.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -571.234295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.234295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.375488 (E_RNA) where: Base-Base interactions energy: -410.956 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.003 local terms energy: -160.416166 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -32.358 flat angles C4'-P-C4' energy: -27.406 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -48.702 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: 342 Temperature: 0.950000 Total energy: -563.621522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.621522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.829122 (E_RNA) where: Base-Base interactions energy: -399.535 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.000 local terms energy: -164.293401 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -48.030 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: 342 Temperature: 1.000000 Total energy: -564.247684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.247684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.444386 (E_RNA) where: Base-Base interactions energy: -407.549 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.013 local terms energy: -156.882808 where: bonds (distance) C4'-P energy: -31.309 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -50.427 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -500.673327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.673327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.931932 (E_RNA) where: Base-Base interactions energy: -372.938 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.686 local terms energy: -127.307898 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -32.029 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -511.064437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.064437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.383683 (E_RNA) where: Base-Base interactions energy: -381.773 where: short stacking energy: -140.876 Base-Backbone interact. energy: 0.600 local terms energy: -130.209947 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -34.365 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -537.391578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.391578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.665084 (E_RNA) where: Base-Base interactions energy: -397.436 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.001 local terms energy: -140.228115 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -478.934103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.934103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.910517 (E_RNA) where: Base-Base interactions energy: -341.848 where: short stacking energy: -137.734 Base-Backbone interact. energy: 0.865 local terms energy: -140.927048 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -37.940 Dist. restrs. and SS energy: 2.976 (S_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: 342 Temperature: 1.250000 Total energy: -479.142900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.142900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.867160 (E_RNA) where: Base-Base interactions energy: -356.355 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.972 local terms energy: -123.540203 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -38.329 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: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -411.400511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.400511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.744908 (E_RNA) where: Base-Base interactions energy: -307.316 where: short stacking energy: -105.659 Base-Backbone interact. energy: 5.357 local terms energy: -112.945166 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -28.467 Dist. restrs. and SS energy: 3.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -465.383739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.383739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.255118 (E_RNA) where: Base-Base interactions energy: -342.964 where: short stacking energy: -121.352 Base-Backbone interact. energy: 0.759 local terms energy: -126.049280 where: bonds (distance) C4'-P energy: -20.394 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -31.735 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: 1, replica: 2 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -577.931141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.931141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356088 (E_RNA) where: Base-Base interactions energy: -413.300 where: short stacking energy: -167.178 Base-Backbone interact. energy: 0.681 local terms energy: -165.737212 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -33.721 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -48.406 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: 343 Temperature: 0.950000 Total energy: -577.088852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.088852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088852 (E_RNA) where: Base-Base interactions energy: -416.289 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.041 local terms energy: -160.759554 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -31.309 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -50.855 Dist. restrs. and SS energy: -0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -564.598919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.598919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.693948 (E_RNA) where: Base-Base interactions energy: -410.715 where: short stacking energy: -162.003 Base-Backbone interact. energy: -0.138 local terms energy: -153.840626 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -47.415 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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -508.232758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.232758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.542346 (E_RNA) where: Base-Base interactions energy: -365.193 where: short stacking energy: -138.972 Base-Backbone interact. energy: -0.713 local terms energy: -144.637182 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -32.735 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -490.471786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.471786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.859673 (E_RNA) where: Base-Base interactions energy: -364.567 where: short stacking energy: -137.557 Base-Backbone interact. energy: -0.378 local terms energy: -129.914796 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -26.819 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -33.563 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: 6, replica: 6 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -533.648519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.648519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.879481 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.043 local terms energy: -130.018012 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -478.903372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.903372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.896135 (E_RNA) where: Base-Base interactions energy: -343.033 where: short stacking energy: -119.748 Base-Backbone interact. energy: -0.116 local terms energy: -136.747628 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -38.817 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -485.838297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.838297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.806856 (E_RNA) where: Base-Base interactions energy: -359.366 where: short stacking energy: -129.360 Base-Backbone interact. energy: 0.374 local terms energy: -127.815341 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -446.183610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.183610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.027106 (E_RNA) where: Base-Base interactions energy: -331.336 where: short stacking energy: -115.498 Base-Backbone interact. energy: 0.037 local terms energy: -118.728408 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -455.507031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.507031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.426160 (E_RNA) where: Base-Base interactions energy: -340.222 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.494 local terms energy: -123.709457 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 8.919 (S_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: 344 Temperature: 0.900000 Total energy: -579.322816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.322816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.660856 (E_RNA) where: Base-Base interactions energy: -415.967 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.044 local terms energy: -163.649091 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -34.453 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -48.967 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: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -570.025871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.025871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.265824 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -159.515 Base-Backbone interact. energy: -0.004 local terms energy: -161.894707 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -560.759575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.759575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.873128 (E_RNA) where: Base-Base interactions energy: -402.335 where: short stacking energy: -156.634 Base-Backbone interact. energy: -0.011 local terms energy: -158.527431 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -24.805 tors. eta vs tors. theta energy: -49.324 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: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -525.849246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.849246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.653113 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -144.375 Base-Backbone interact. energy: -0.694 local terms energy: -149.328010 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -33.369 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 2.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -540.674777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.674777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.934672 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -144.990 Base-Backbone interact. energy: -0.001 local terms energy: -148.512513 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -28.500 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -41.864 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -499.733142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.733142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.595741 (E_RNA) where: Base-Base interactions energy: -369.758 where: short stacking energy: -138.793 Base-Backbone interact. energy: 1.000 local terms energy: -131.838023 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -507.434967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.434967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134220 (E_RNA) where: Base-Base interactions energy: -363.433 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.295 local terms energy: -144.405995 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -34.439 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: 8, replica: 7 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -457.534113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.534113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.897270 (E_RNA) where: Base-Base interactions energy: -343.477 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.428 local terms energy: -114.992123 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -450.652074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.652074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.080159 (E_RNA) where: Base-Base interactions energy: -340.608 where: short stacking energy: -133.888 Base-Backbone interact. energy: -0.227 local terms energy: -112.245705 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -30.579 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -426.847142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.847142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.697453 (E_RNA) where: Base-Base interactions energy: -314.935 where: short stacking energy: -112.359 Base-Backbone interact. energy: 7.357 local terms energy: -120.119711 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -573.615224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.615224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.736161 (E_RNA) where: Base-Base interactions energy: -404.817 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.580 local terms energy: -168.340122 where: bonds (distance) C4'-P energy: -31.764 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -34.533 flat angles P-C4'-P energy: -22.940 tors. eta vs tors. theta energy: -49.348 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: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -562.265545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.265545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.582869 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -156.873 Base-Backbone interact. energy: -0.006 local terms energy: -156.982151 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -564.530106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.530106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.826736 (E_RNA) where: Base-Base interactions energy: -414.313 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.001 local terms energy: -150.512889 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -30.407 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -557.167535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.167535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469699 (E_RNA) where: Base-Base interactions energy: -407.333 where: short stacking energy: -163.832 Base-Backbone interact. energy: -0.003 local terms energy: -150.133317 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -49.274 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: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -519.578677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.565588 (E_RNA) where: Base-Base interactions energy: -371.123 where: short stacking energy: -145.132 Base-Backbone interact. energy: -1.106 local terms energy: -149.337058 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -39.919 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: 345 Temperature: 1.150000 Total energy: -511.336930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.336930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.519467 (E_RNA) where: Base-Base interactions energy: -377.890 where: short stacking energy: -142.948 Base-Backbone interact. energy: -0.449 local terms energy: -134.179775 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -36.977 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: 7, replica: 3 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -473.447970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.447970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.566852 (E_RNA) where: Base-Base interactions energy: -350.499 where: short stacking energy: -137.995 Base-Backbone interact. energy: -0.128 local terms energy: -127.940211 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 5.119 (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: 4 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -470.516897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.516897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.967783 (E_RNA) where: Base-Base interactions energy: -344.483 where: short stacking energy: -133.624 Base-Backbone interact. energy: 0.110 local terms energy: -128.595244 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -32.738 Dist. restrs. and SS energy: 2.451 (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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -444.955078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.955078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.891384 (E_RNA) where: Base-Base interactions energy: -327.304 where: short stacking energy: -118.966 Base-Backbone interact. energy: 0.628 local terms energy: -120.426840 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -425.178957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.178957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.844801 (E_RNA) where: Base-Base interactions energy: -320.703 where: short stacking energy: -114.344 Base-Backbone interact. energy: -0.319 local terms energy: -106.822059 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -12.947 tors. eta vs tors. theta energy: -27.077 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: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -576.964765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.964765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.275665 (E_RNA) where: Base-Base interactions energy: -413.153 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.001 local terms energy: -164.425567 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -51.106 Dist. restrs. and SS energy: 0.311 (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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -570.708034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.708034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.070731 (E_RNA) where: Base-Base interactions energy: -413.914 where: short stacking energy: -164.489 Base-Backbone interact. energy: -0.001 local terms energy: -157.155199 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -568.137844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.137844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.374845 (E_RNA) where: Base-Base interactions energy: -403.175 where: short stacking energy: -161.419 Base-Backbone interact. energy: -0.003 local terms energy: -165.196665 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -50.650 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: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -546.268866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.268866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.874505 (E_RNA) where: Base-Base interactions energy: -394.395 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.526 local terms energy: -151.953330 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -26.122 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -517.307541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.307541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.975355 (E_RNA) where: Base-Base interactions energy: -377.808 where: short stacking energy: -141.109 Base-Backbone interact. energy: -1.254 local terms energy: -139.913280 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -496.119577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.119577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.364052 (E_RNA) where: Base-Base interactions energy: -362.282 where: short stacking energy: -132.124 Base-Backbone interact. energy: -1.284 local terms energy: -133.798895 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -488.850769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.850769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.208122 (E_RNA) where: Base-Base interactions energy: -351.337 where: short stacking energy: -130.202 Base-Backbone interact. energy: 2.700 local terms energy: -141.570573 where: bonds (distance) C4'-P energy: -24.769 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -480.562722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.562722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.546027 (E_RNA) where: Base-Base interactions energy: -348.564 where: short stacking energy: -128.574 Base-Backbone interact. energy: 1.807 local terms energy: -134.788487 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -34.793 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -443.368430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.368430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.919647 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -116.465 Base-Backbone interact. energy: -0.076 local terms energy: -119.347865 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -433.181474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.181474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.389221 (E_RNA) where: Base-Base interactions energy: -330.554 where: short stacking energy: -127.189 Base-Backbone interact. energy: -0.843 local terms energy: -104.993028 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -31.893 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -578.192779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.192779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.340862 (E_RNA) where: Base-Base interactions energy: -411.081 where: short stacking energy: -165.120 Base-Backbone interact. energy: -0.009 local terms energy: -167.378974 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -572.748343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.748343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.920092 (E_RNA) where: Base-Base interactions energy: -413.524 where: short stacking energy: -166.322 Base-Backbone interact. energy: -0.035 local terms energy: -159.360888 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -49.973 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -567.203133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.203133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.447215 (E_RNA) where: Base-Base interactions energy: -402.043 where: short stacking energy: -160.765 Base-Backbone interact. energy: -0.413 local terms energy: -165.070051 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.558 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -555.360441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.360441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.548259 (E_RNA) where: Base-Base interactions energy: -404.489 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.143 local terms energy: -150.916469 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -34.432 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -47.303 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: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -501.237115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.237115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.876131 (E_RNA) where: Base-Base interactions energy: -365.094 where: short stacking energy: -139.164 Base-Backbone interact. energy: -0.998 local terms energy: -136.376133 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -500.789219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.789219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.503617 (E_RNA) where: Base-Base interactions energy: -361.550 where: short stacking energy: -134.140 Base-Backbone interact. energy: -1.176 local terms energy: -138.777255 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -38.459 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: 7, replica: 4 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -487.101878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.101878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.713617 (E_RNA) where: Base-Base interactions energy: -362.142 where: short stacking energy: -132.547 Base-Backbone interact. energy: 0.159 local terms energy: -125.730419 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -30.357 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: 8, replica: 3 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -471.792337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.792337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399862 (E_RNA) where: Base-Base interactions energy: -346.864 where: short stacking energy: -123.022 Base-Backbone interact. energy: 3.560 local terms energy: -131.095771 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -33.419 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: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -422.445284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.445284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.809933 (E_RNA) where: Base-Base interactions energy: -312.119 where: short stacking energy: -105.214 Base-Backbone interact. energy: 2.248 local terms energy: -112.939195 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -31.686 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: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -416.872543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.872543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.181522 (E_RNA) where: Base-Base interactions energy: -306.827 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.119 local terms energy: -112.236191 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 2.309 (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: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -582.745262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.745262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.853321 (E_RNA) where: Base-Base interactions energy: -422.965 where: short stacking energy: -170.082 Base-Backbone interact. energy: -0.007 local terms energy: -159.882168 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -50.205 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -575.898405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.898405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.986089 (E_RNA) where: Base-Base interactions energy: -412.602 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.001 local terms energy: -163.383160 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -572.822295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.822295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.984493 (E_RNA) where: Base-Base interactions energy: -416.461 where: short stacking energy: -165.735 Base-Backbone interact. energy: -0.002 local terms energy: -156.521599 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -31.086 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -50.127 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -557.634216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.634216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.955735 (E_RNA) where: Base-Base interactions energy: -408.112 where: short stacking energy: -158.991 Base-Backbone interact. energy: -0.007 local terms energy: -150.545088 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -46.060 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -502.614660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.614660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.923865 (E_RNA) where: Base-Base interactions energy: -366.810 where: short stacking energy: -136.229 Base-Backbone interact. energy: 1.476 local terms energy: -138.589673 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -33.805 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -500.325063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.325063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.727511 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -136.768 Base-Backbone interact. energy: -0.719 local terms energy: -139.249946 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -479.349350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.349350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.059037 (E_RNA) where: Base-Base interactions energy: -347.506 where: short stacking energy: -130.321 Base-Backbone interact. energy: 0.936 local terms energy: -133.489365 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -503.212667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.212667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.778530 (E_RNA) where: Base-Base interactions energy: -370.316 where: short stacking energy: -141.184 Base-Backbone interact. energy: -0.120 local terms energy: -133.342677 where: bonds (distance) C4'-P energy: -15.595 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -39.870 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: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -434.007012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.007012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.712421 (E_RNA) where: Base-Base interactions energy: -322.249 where: short stacking energy: -128.663 Base-Backbone interact. energy: -0.295 local terms energy: -118.971044 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 6.705 (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: 348 Temperature: 1.350000 Total energy: -405.542579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.542579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.938937 (E_RNA) where: Base-Base interactions energy: -299.823 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.423 local terms energy: -107.693530 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -4.502 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 2.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -580.118884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.118884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.253909 (E_RNA) where: Base-Base interactions energy: -410.662 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.000 local terms energy: -169.591597 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -574.965617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.965617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594682 (E_RNA) where: Base-Base interactions energy: -416.244 where: short stacking energy: -164.677 Base-Backbone interact. energy: -0.005 local terms energy: -159.754452 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -25.531 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -564.168579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.168579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.364733 (E_RNA) where: Base-Base interactions energy: -400.800 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.607 local terms energy: -162.958282 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -559.695204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.898377 (E_RNA) where: Base-Base interactions energy: -404.685 where: short stacking energy: -157.991 Base-Backbone interact. energy: -0.009 local terms energy: -155.204947 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -500.056350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.056350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.887782 (E_RNA) where: Base-Base interactions energy: -376.060 where: short stacking energy: -135.879 Base-Backbone interact. energy: -0.431 local terms energy: -124.396845 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -26.785 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -492.081155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.081155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.837215 (E_RNA) where: Base-Base interactions energy: -362.705 where: short stacking energy: -141.175 Base-Backbone interact. energy: 0.970 local terms energy: -136.871819 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 5.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -495.496546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.496546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.140139 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -140.948 Base-Backbone interact. energy: 2.380 local terms energy: -128.948243 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -490.160674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.160674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.488088 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -136.870 Base-Backbone interact. energy: 2.189 local terms energy: -125.096287 where: bonds (distance) C4'-P energy: -21.115 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -35.897 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: 7 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -463.263369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.263369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.165722 (E_RNA) where: Base-Base interactions energy: -332.076 where: short stacking energy: -126.510 Base-Backbone interact. energy: 0.240 local terms energy: -135.074280 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.801 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 2.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.745 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -437.051478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.051478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.651506 (E_RNA) where: Base-Base interactions energy: -318.711 where: short stacking energy: -114.205 Base-Backbone interact. energy: 0.276 local terms energy: -120.216599 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -34.109 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: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -591.043923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.043923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.480147 (E_RNA) where: Base-Base interactions energy: -417.144 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.001 local terms energy: -174.335613 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -51.429 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: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -572.208074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.208074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.476081 (E_RNA) where: Base-Base interactions energy: -409.291 where: short stacking energy: -160.967 Base-Backbone interact. energy: -0.604 local terms energy: -162.581397 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -558.370808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.439261 (E_RNA) where: Base-Base interactions energy: -409.620 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.204 local terms energy: -148.720329 where: bonds (distance) C4'-P energy: -16.142 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -50.265 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -553.264275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.264275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.577062 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -159.889 Base-Backbone interact. energy: -0.216 local terms energy: -144.736942 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -488.812237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.812237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.860178 (E_RNA) where: Base-Base interactions energy: -354.680 where: short stacking energy: -134.863 Base-Backbone interact. energy: 0.878 local terms energy: -136.057483 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.256 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -35.347 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -502.865788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.865788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.265404 (E_RNA) where: Base-Base interactions energy: -367.204 where: short stacking energy: -129.774 Base-Backbone interact. energy: -1.169 local terms energy: -134.891899 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -31.110 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -489.681928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.681928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.037530 (E_RNA) where: Base-Base interactions energy: -351.614 where: short stacking energy: -131.249 Base-Backbone interact. energy: 0.315 local terms energy: -139.738238 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 1.356 (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: 3 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -490.672693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.672693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.235747 (E_RNA) where: Base-Base interactions energy: -360.820 where: short stacking energy: -132.555 Base-Backbone interact. energy: -0.471 local terms energy: -131.945152 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 2.563 (S_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: 350 Temperature: 1.300000 Total energy: -459.486693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.486693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.754967 (E_RNA) where: Base-Base interactions energy: -348.245 where: short stacking energy: -126.561 Base-Backbone interact. energy: 0.579 local terms energy: -117.088793 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 5.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -423.963891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.963891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.555624 (E_RNA) where: Base-Base interactions energy: -307.323 where: short stacking energy: -117.719 Base-Backbone interact. energy: 1.174 local terms energy: -121.406262 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -27.715 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -584.577836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.577836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.968751 (E_RNA) where: Base-Base interactions energy: -414.990 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.009 local terms energy: -169.969520 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -47.546 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -576.123876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.123876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.187939 (E_RNA) where: Base-Base interactions energy: -415.530 where: short stacking energy: -165.282 Base-Backbone interact. energy: -0.001 local terms energy: -160.656778 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -49.511 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: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -577.658202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.658202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.890865 (E_RNA) where: Base-Base interactions energy: -412.393 where: short stacking energy: -164.798 Base-Backbone interact. energy: -0.777 local terms energy: -164.721274 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -50.976 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -516.783023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.783023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.606585 (E_RNA) where: Base-Base interactions energy: -385.687 where: short stacking energy: -145.809 Base-Backbone interact. energy: 9.335 local terms energy: -144.254938 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -39.221 Dist. restrs. and SS energy: 3.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -536.657723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.657723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.800729 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -146.668 Base-Backbone interact. energy: -0.523 local terms energy: -149.208514 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -512.916070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.916070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.272316 (E_RNA) where: Base-Base interactions energy: -374.577 where: short stacking energy: -143.835 Base-Backbone interact. energy: 0.443 local terms energy: -139.138182 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -490.354946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.354946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.119118 (E_RNA) where: Base-Base interactions energy: -355.186 where: short stacking energy: -131.673 Base-Backbone interact. energy: -1.747 local terms energy: -134.186235 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -32.924 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -474.843480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.843480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.802049 (E_RNA) where: Base-Base interactions energy: -353.835 where: short stacking energy: -132.496 Base-Backbone interact. energy: 2.634 local terms energy: -125.601002 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -461.347074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.347074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.522490 (E_RNA) where: Base-Base interactions energy: -341.111 where: short stacking energy: -128.664 Base-Backbone interact. energy: 4.966 local terms energy: -132.376766 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -39.310 Dist. restrs. and SS energy: 7.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -425.228873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.228873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.462568 (E_RNA) where: Base-Base interactions energy: -315.585 where: short stacking energy: -119.497 Base-Backbone interact. energy: -0.013 local terms energy: -113.864699 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -8.388 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -32.276 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -594.667522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.667522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.674858 (E_RNA) where: Base-Base interactions energy: -421.454 where: short stacking energy: -165.722 Base-Backbone interact. energy: 0.877 local terms energy: -174.098367 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -583.009613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.009613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.263387 (E_RNA) where: Base-Base interactions energy: -417.973 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.027 local terms energy: -165.262502 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.280 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: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -568.296812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.296812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486307 (E_RNA) where: Base-Base interactions energy: -407.042 where: short stacking energy: -155.950 Base-Backbone interact. energy: -0.001 local terms energy: -161.444095 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -47.139 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -526.310281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.310281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.691619 (E_RNA) where: Base-Base interactions energy: -388.317 where: short stacking energy: -154.496 Base-Backbone interact. energy: 1.617 local terms energy: -142.991591 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -42.282 Dist. restrs. and SS energy: 3.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -538.699039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.699039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.275838 (E_RNA) where: Base-Base interactions energy: -391.668 where: short stacking energy: -152.308 Base-Backbone interact. energy: -0.200 local terms energy: -147.407531 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -46.770 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: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -493.836258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.836258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.444605 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -135.214 Base-Backbone interact. energy: 0.648 local terms energy: -132.470805 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -38.731 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: 352 Temperature: 1.200000 Total energy: -477.237341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.237341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.819638 (E_RNA) where: Base-Base interactions energy: -350.573 where: short stacking energy: -133.513 Base-Backbone interact. energy: -1.025 local terms energy: -126.221891 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -462.218001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.218001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.279951 (E_RNA) where: Base-Base interactions energy: -326.132 where: short stacking energy: -121.230 Base-Backbone interact. energy: -0.107 local terms energy: -140.041422 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 4.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -441.690937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.690937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.996974 (E_RNA) where: Base-Base interactions energy: -323.788 where: short stacking energy: -115.829 Base-Backbone interact. energy: 7.076 local terms energy: -126.285069 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -451.415963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.415963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.645377 (E_RNA) where: Base-Base interactions energy: -336.107 where: short stacking energy: -128.218 Base-Backbone interact. energy: 1.165 local terms energy: -121.704079 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 5.229 (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: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -588.337803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.337803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.564226 (E_RNA) where: Base-Base interactions energy: -419.519 where: short stacking energy: -169.745 Base-Backbone interact. energy: -0.003 local terms energy: -169.041268 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -49.388 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -582.045575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.312448 (E_RNA) where: Base-Base interactions energy: -414.338 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.125 local terms energy: -167.849722 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -51.776 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: 353 Temperature: 1.000000 Total energy: -565.964802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.217006 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.019 local terms energy: -158.573789 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.628 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -557.399270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.399270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.653079 (E_RNA) where: Base-Base interactions energy: -408.282 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.003 local terms energy: -150.044588 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -26.185 tors. eta vs tors. theta energy: -46.943 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -501.108717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.108717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667918 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -137.608 Base-Backbone interact. energy: -1.076 local terms energy: -142.282219 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 1.559 (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: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -491.277842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.277842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.736023 (E_RNA) where: Base-Base interactions energy: -357.636 where: short stacking energy: -132.771 Base-Backbone interact. energy: -0.085 local terms energy: -137.014972 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 3.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -481.815450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.815450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.198221 (E_RNA) where: Base-Base interactions energy: -349.760 where: short stacking energy: -125.728 Base-Backbone interact. energy: 0.442 local terms energy: -135.880092 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -33.795 Dist. restrs. and SS energy: 3.383 (S_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: 353 Temperature: 1.250000 Total energy: -482.855563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.855563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.561126 (E_RNA) where: Base-Base interactions energy: -354.263 where: short stacking energy: -131.001 Base-Backbone interact. energy: -0.420 local terms energy: -129.878067 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.439 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -433.037133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.037133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.544275 (E_RNA) where: Base-Base interactions energy: -315.045 where: short stacking energy: -116.340 Base-Backbone interact. energy: -0.198 local terms energy: -122.301595 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -28.567 Dist. restrs. and SS energy: 4.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -459.878314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.878314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.211275 (E_RNA) where: Base-Base interactions energy: -349.089 where: short stacking energy: -134.668 Base-Backbone interact. energy: -1.806 local terms energy: -113.316434 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 4.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -585.893230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.220103 (E_RNA) where: Base-Base interactions energy: -419.132 where: short stacking energy: -172.023 Base-Backbone interact. energy: -0.010 local terms energy: -167.078602 where: bonds (distance) C4'-P energy: -30.109 bonds (distance) P-C4' energy: -32.404 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -565.831511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.831511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.855734 (E_RNA) where: Base-Base interactions energy: -411.887 where: short stacking energy: -164.081 Base-Backbone interact. energy: -0.140 local terms energy: -156.253403 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -49.031 Dist. restrs. and SS energy: 0.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.424 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -566.979747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.979747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.395376 (E_RNA) where: Base-Base interactions energy: -408.330 where: short stacking energy: -163.811 Base-Backbone interact. energy: -0.004 local terms energy: -159.154379 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -48.865 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -560.298670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.509383 (E_RNA) where: Base-Base interactions energy: -404.069 where: short stacking energy: -154.574 Base-Backbone interact. energy: -0.069 local terms energy: -156.371863 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -502.591608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.591608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.353203 (E_RNA) where: Base-Base interactions energy: -370.258 where: short stacking energy: -136.604 Base-Backbone interact. energy: 0.441 local terms energy: -133.622484 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -35.721 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -478.307579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.307579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418004 (E_RNA) where: Base-Base interactions energy: -344.550 where: short stacking energy: -124.568 Base-Backbone interact. energy: 1.941 local terms energy: -138.206931 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 2.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -495.494638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.494638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.892112 (E_RNA) where: Base-Base interactions energy: -374.540 where: short stacking energy: -137.883 Base-Backbone interact. energy: 0.602 local terms energy: -122.954552 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -20.919 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -481.252366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.252366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.658203 (E_RNA) where: Base-Base interactions energy: -370.013 where: short stacking energy: -136.709 Base-Backbone interact. energy: 0.537 local terms energy: -112.181688 where: bonds (distance) C4'-P energy: -10.248 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -458.703661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.703661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.300240 (E_RNA) where: Base-Base interactions energy: -328.064 where: short stacking energy: -118.359 Base-Backbone interact. energy: 3.448 local terms energy: -136.683805 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 2.597 (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: 354 Temperature: 1.350000 Total energy: -417.246054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.246054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.863968 (E_RNA) where: Base-Base interactions energy: -301.092 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.377 local terms energy: -118.395116 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -13.898 tors. eta vs tors. theta energy: -32.329 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: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -578.790068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.790068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.944972 (E_RNA) where: Base-Base interactions energy: -410.651 where: short stacking energy: -160.248 Base-Backbone interact. energy: -0.244 local terms energy: -168.049951 where: bonds (distance) C4'-P energy: -30.477 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -51.516 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: 355 Temperature: 0.950000 Total energy: -569.411296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.411296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.672012 (E_RNA) where: Base-Base interactions energy: -409.509 where: short stacking energy: -162.200 Base-Backbone interact. energy: -0.002 local terms energy: -161.078523 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -29.363 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -558.859922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.859922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.150210 (E_RNA) where: Base-Base interactions energy: -407.105 where: short stacking energy: -160.621 Base-Backbone interact. energy: -0.173 local terms energy: -151.872195 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -559.102350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.102350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.392097 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -164.684 Base-Backbone interact. energy: -0.004 local terms energy: -153.676673 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -507.320981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.320981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.660254 (E_RNA) where: Base-Base interactions energy: -376.510 where: short stacking energy: -134.873 Base-Backbone interact. energy: -1.210 local terms energy: -130.940166 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -36.426 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -498.051897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.051897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.802754 (E_RNA) where: Base-Base interactions energy: -361.293 where: short stacking energy: -126.607 Base-Backbone interact. energy: -0.155 local terms energy: -138.354512 where: bonds (distance) C4'-P energy: -28.149 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -35.350 Dist. restrs. and SS energy: 1.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -481.283157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.283157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.566894 (E_RNA) where: Base-Base interactions energy: -349.936 where: short stacking energy: -130.983 Base-Backbone interact. energy: -0.087 local terms energy: -132.544267 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -444.020417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.020417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.636034 (E_RNA) where: Base-Base interactions energy: -319.970 where: short stacking energy: -123.635 Base-Backbone interact. energy: -1.127 local terms energy: -128.407094 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -455.175424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.175424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.029382 (E_RNA) where: Base-Base interactions energy: -338.429 where: short stacking energy: -125.178 Base-Backbone interact. energy: -1.518 local terms energy: -118.083116 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 2.854 (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: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -443.164333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.164333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.609668 (E_RNA) where: Base-Base interactions energy: -330.291 where: short stacking energy: -129.220 Base-Backbone interact. energy: -1.395 local terms energy: -114.923033 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -36.348 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -572.465315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.465315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.787386 (E_RNA) where: Base-Base interactions energy: -415.391 where: short stacking energy: -164.150 Base-Backbone interact. energy: -0.043 local terms energy: -157.352770 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -45.741 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -574.620638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.620638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.029165 (E_RNA) where: Base-Base interactions energy: -410.985 where: short stacking energy: -164.259 Base-Backbone interact. energy: -0.002 local terms energy: -165.279272 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -35.189 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -565.432001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.432001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.876936 (E_RNA) where: Base-Base interactions energy: -411.299 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.290 local terms energy: -154.288351 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -545.373643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.373643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.505639 (E_RNA) where: Base-Base interactions energy: -394.454 where: short stacking energy: -150.134 Base-Backbone interact. energy: -0.001 local terms energy: -151.104063 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -28.775 tors. eta vs tors. theta energy: -43.698 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -514.779614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.779614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.226654 (E_RNA) where: Base-Base interactions energy: -379.768 where: short stacking energy: -132.063 Base-Backbone interact. energy: 0.405 local terms energy: -135.863707 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -475.880128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.880128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.418974 (E_RNA) where: Base-Base interactions energy: -355.462 where: short stacking energy: -136.756 Base-Backbone interact. energy: -0.266 local terms energy: -132.690826 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 12.539 (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: 356 Temperature: 1.200000 Total energy: -465.233834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.233834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.096050 (E_RNA) where: Base-Base interactions energy: -351.329 where: short stacking energy: -130.861 Base-Backbone interact. energy: -0.306 local terms energy: -119.483083 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 5.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -471.312601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.312601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.125570 (E_RNA) where: Base-Base interactions energy: -342.674 where: short stacking energy: -124.022 Base-Backbone interact. energy: -0.895 local terms energy: -129.556215 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -33.885 Dist. restrs. and SS energy: 1.813 (S_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: -437.670356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.670356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.444859 (E_RNA) where: Base-Base interactions energy: -330.555 where: short stacking energy: -116.923 Base-Backbone interact. energy: 0.234 local terms energy: -110.124107 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -30.480 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. 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: -438.138147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.138147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.794229 (E_RNA) where: Base-Base interactions energy: -319.384 where: short stacking energy: -118.971 Base-Backbone interact. energy: -0.458 local terms energy: -121.018406 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -575.233130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.233130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.478131 (E_RNA) where: Base-Base interactions energy: -418.472 where: short stacking energy: -165.895 Base-Backbone interact. energy: -0.026 local terms energy: -156.979605 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -586.684671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.684671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.145310 (E_RNA) where: Base-Base interactions energy: -413.391 where: short stacking energy: -167.761 Base-Backbone interact. energy: -0.348 local terms energy: -173.405817 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -52.221 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: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -564.854030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.854030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.184852 (E_RNA) where: Base-Base interactions energy: -403.385 where: short stacking energy: -159.216 Base-Backbone interact. energy: -0.037 local terms energy: -161.763063 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -21.706 tors. eta vs tors. theta energy: -46.627 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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -560.868878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.868878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.178745 (E_RNA) where: Base-Base interactions energy: -407.071 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.002 local terms energy: -154.105863 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -21.064 tors. eta vs tors. theta energy: -48.261 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: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -533.124680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.124680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.757633 (E_RNA) where: Base-Base interactions energy: -393.799 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.103 local terms energy: -139.856139 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -506.198447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.198447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.721154 (E_RNA) where: Base-Base interactions energy: -373.483 where: short stacking energy: -146.773 Base-Backbone interact. energy: -0.893 local terms energy: -133.108183 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -473.788344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.996928 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -130.600 Base-Backbone interact. energy: -0.168 local terms energy: -119.057782 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -22.782 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -36.836 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: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -470.054964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.054964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.081908 (E_RNA) where: Base-Base interactions energy: -342.530 where: short stacking energy: -134.484 Base-Backbone interact. energy: -1.127 local terms energy: -130.651272 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -37.129 Dist. restrs. and SS energy: 3.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -423.907916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.907916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.538444 (E_RNA) where: Base-Base interactions energy: -329.808 where: short stacking energy: -121.620 Base-Backbone interact. energy: 4.076 local terms energy: -100.806274 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -33.040 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: 357 Temperature: 1.350000 Total energy: -431.317370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.317370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.083290 (E_RNA) where: Base-Base interactions energy: -311.768 where: short stacking energy: -114.919 Base-Backbone interact. energy: 1.715 local terms energy: -130.035446 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 7.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -574.375150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.375150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.440600 (E_RNA) where: Base-Base interactions energy: -417.264 where: short stacking energy: -162.695 Base-Backbone interact. energy: -0.003 local terms energy: -157.174172 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -33.270 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -561.864301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.864301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.141530 (E_RNA) where: Base-Base interactions energy: -410.600 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.001 local terms energy: -151.540549 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -45.936 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -566.942646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.942646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.218172 (E_RNA) where: Base-Base interactions energy: -400.967 where: short stacking energy: -151.113 Base-Backbone interact. energy: -1.073 local terms energy: -165.178208 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -33.335 flat angles P-C4'-P energy: -26.271 tors. eta vs tors. theta energy: -45.275 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: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -551.707740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.707740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.778870 (E_RNA) where: Base-Base interactions energy: -405.068 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.002 local terms energy: -146.708313 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -45.724 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -510.962658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.962658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.135838 (E_RNA) where: Base-Base interactions energy: -363.974 where: short stacking energy: -136.018 Base-Backbone interact. energy: -1.563 local terms energy: -146.598960 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: -37.512 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: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -487.043892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.043892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.897797 (E_RNA) where: Base-Base interactions energy: -362.282 where: short stacking energy: -135.957 Base-Backbone interact. energy: 2.748 local terms energy: -131.364068 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.885 tors. eta vs tors. theta energy: -32.821 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -478.719383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.719383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.113094 (E_RNA) where: Base-Base interactions energy: -345.405 where: short stacking energy: -132.591 Base-Backbone interact. energy: 1.069 local terms energy: -136.776634 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 2.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -468.198395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.198395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.751258 (E_RNA) where: Base-Base interactions energy: -340.187 where: short stacking energy: -129.690 Base-Backbone interact. energy: -0.929 local terms energy: -128.635110 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -457.370468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.370468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.964678 (E_RNA) where: Base-Base interactions energy: -345.103 where: short stacking energy: -129.814 Base-Backbone interact. energy: 4.701 local terms energy: -117.562665 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -33.056 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -440.827954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.827954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.377736 (E_RNA) where: Base-Base interactions energy: -331.922 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.973 local terms energy: -111.482813 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -6.722 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 3.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -571.282956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.282956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.509947 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.043 local terms energy: -157.515351 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -572.035074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.035074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164678 (E_RNA) where: Base-Base interactions energy: -411.464 where: short stacking energy: -168.008 Base-Backbone interact. energy: -0.001 local terms energy: -160.699471 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -25.468 tors. eta vs tors. theta energy: -52.034 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -567.220459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.220459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.196571 (E_RNA) where: Base-Base interactions energy: -408.789 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.001 local terms energy: -159.406347 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -22.139 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -545.126790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.126790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465922 (E_RNA) where: Base-Base interactions energy: -399.586 where: short stacking energy: -154.490 Base-Backbone interact. energy: -0.045 local terms energy: -145.834849 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -34.220 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -45.504 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: 359 Temperature: 1.100000 Total energy: -518.861699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.861699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.304401 (E_RNA) where: Base-Base interactions energy: -382.059 where: short stacking energy: -145.021 Base-Backbone interact. energy: -0.532 local terms energy: -136.713466 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -36.870 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -497.272867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.272867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.319564 (E_RNA) where: Base-Base interactions energy: -367.593 where: short stacking energy: -135.394 Base-Backbone interact. energy: -2.516 local terms energy: -129.210822 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -466.469307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.469307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.132661 (E_RNA) where: Base-Base interactions energy: -337.129 where: short stacking energy: -122.511 Base-Backbone interact. energy: 0.893 local terms energy: -132.897456 where: bonds (distance) C4'-P energy: -25.908 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -470.456916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.456916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421669 (E_RNA) where: Base-Base interactions energy: -351.552 where: short stacking energy: -136.371 Base-Backbone interact. energy: -0.892 local terms energy: -121.978422 where: bonds (distance) C4'-P energy: -17.169 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -36.854 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: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -475.090050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.090050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.051196 (E_RNA) where: Base-Base interactions energy: -350.624 where: short stacking energy: -134.595 Base-Backbone interact. energy: -1.210 local terms energy: -125.664203 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -464.918228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.918228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.471438 (E_RNA) where: Base-Base interactions energy: -334.774 where: short stacking energy: -122.487 Base-Backbone interact. energy: -0.464 local terms energy: -131.233807 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -15.781 tors. eta vs tors. theta energy: -36.814 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -589.460204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.460204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.692426 (E_RNA) where: Base-Base interactions energy: -420.266 where: short stacking energy: -168.198 Base-Backbone interact. energy: -0.002 local terms energy: -169.424017 where: bonds (distance) C4'-P energy: -30.676 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -50.197 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -576.282241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.282241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.702927 (E_RNA) where: Base-Base interactions energy: -412.527 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.042 local terms energy: -164.447364 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -561.371119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.371119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.615594 (E_RNA) where: Base-Base interactions energy: -398.516 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.063 local terms energy: -163.063100 where: bonds (distance) C4'-P energy: -29.967 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -44.515 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -564.123989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.123989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.202189 (E_RNA) where: Base-Base interactions energy: -410.253 where: short stacking energy: -159.234 Base-Backbone interact. energy: -0.021 local terms energy: -153.928112 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -31.838 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -49.842 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -496.017545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.017545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.148562 (E_RNA) where: Base-Base interactions energy: -358.636 where: short stacking energy: -133.320 Base-Backbone interact. energy: 0.628 local terms energy: -139.140529 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -33.426 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: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -484.723560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.723560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.103489 (E_RNA) where: Base-Base interactions energy: -352.958 where: short stacking energy: -134.464 Base-Backbone interact. energy: -0.264 local terms energy: -134.881156 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -481.462693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.462693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.789787 (E_RNA) where: Base-Base interactions energy: -349.503 where: short stacking energy: -129.683 Base-Backbone interact. energy: -0.222 local terms energy: -135.034015 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -20.071 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -482.523838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.523838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403667 (E_RNA) where: Base-Base interactions energy: -344.116 where: short stacking energy: -123.284 Base-Backbone interact. energy: -1.261 local terms energy: -138.026728 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -456.092258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.092258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.284757 (E_RNA) where: Base-Base interactions energy: -337.629 where: short stacking energy: -124.497 Base-Backbone interact. energy: 0.356 local terms energy: -123.153921 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -470.776287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.776287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.009591 (E_RNA) where: Base-Base interactions energy: -348.371 where: short stacking energy: -128.594 Base-Backbone interact. energy: 0.104 local terms energy: -126.067030 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -39.668 Dist. restrs. and SS energy: 3.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -590.153151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.153151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.561357 (E_RNA) where: Base-Base interactions energy: -417.349 where: short stacking energy: -166.367 Base-Backbone interact. energy: -0.027 local terms energy: -173.185365 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -51.120 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: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -577.113544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.113544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.121419 (E_RNA) where: Base-Base interactions energy: -420.436 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.589 local terms energy: -156.138150 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -32.963 flat angles P-C4'-P energy: -22.034 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -551.201274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.201274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.850900 (E_RNA) where: Base-Base interactions energy: -396.668 where: short stacking energy: -157.780 Base-Backbone interact. energy: 0.431 local terms energy: -155.614122 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -49.760 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -550.689056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.689056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.799271 (E_RNA) where: Base-Base interactions energy: -405.071 where: short stacking energy: -158.439 Base-Backbone interact. energy: -0.015 local terms energy: -145.713849 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -511.514095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.514095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.656802 (E_RNA) where: Base-Base interactions energy: -367.436 where: short stacking energy: -142.166 Base-Backbone interact. energy: -0.556 local terms energy: -144.664109 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -39.212 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -483.368641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.368641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.313037 (E_RNA) where: Base-Base interactions energy: -346.598 where: short stacking energy: -124.650 Base-Backbone interact. energy: -0.513 local terms energy: -139.202556 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 2.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -470.336200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.336200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.395764 (E_RNA) where: Base-Base interactions energy: -347.601 where: short stacking energy: -133.058 Base-Backbone interact. energy: -0.068 local terms energy: -123.727303 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -35.857 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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -467.883798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.883798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.701117 (E_RNA) where: Base-Base interactions energy: -340.681 where: short stacking energy: -123.951 Base-Backbone interact. energy: -0.145 local terms energy: -130.311983 where: bonds (distance) C4'-P energy: -21.881 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -38.798 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -481.976009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.976009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.886959 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -127.940 Base-Backbone interact. energy: 4.621 local terms energy: -131.572569 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -425.138183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.138183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.829864 (E_RNA) where: Base-Base interactions energy: -302.859 where: short stacking energy: -108.862 Base-Backbone interact. energy: 0.825 local terms energy: -128.795689 where: bonds (distance) C4'-P energy: -25.710 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 5.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -576.674204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.674204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.794273 (E_RNA) where: Base-Base interactions energy: -417.251 where: short stacking energy: -164.451 Base-Backbone interact. energy: -0.121 local terms energy: -159.618381 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -35.264 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -52.656 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -572.855459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.855459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.047686 (E_RNA) where: Base-Base interactions energy: -411.276 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.397 local terms energy: -161.374914 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -31.080 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -570.777637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.777637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012973 (E_RNA) where: Base-Base interactions energy: -410.860 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.293 local terms energy: -159.860527 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -48.064 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -559.566995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.566995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.750053 (E_RNA) where: Base-Base interactions energy: -412.363 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.002 local terms energy: -147.494409 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.183 (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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -520.313727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.313727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.689853 (E_RNA) where: Base-Base interactions energy: -374.087 where: short stacking energy: -142.208 Base-Backbone interact. energy: -0.803 local terms energy: -146.800033 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -37.502 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: 7 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -487.956226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.956226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.590155 (E_RNA) where: Base-Base interactions energy: -359.651 where: short stacking energy: -125.205 Base-Backbone interact. energy: 0.994 local terms energy: -131.933175 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 2.634 (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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -481.365038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.365038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.139367 (E_RNA) where: Base-Base interactions energy: -355.922 where: short stacking energy: -137.948 Base-Backbone interact. energy: 5.134 local terms energy: -133.351157 where: bonds (distance) C4'-P energy: -20.978 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -487.218198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.218198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.815751 (E_RNA) where: Base-Base interactions energy: -352.566 where: short stacking energy: -125.865 Base-Backbone interact. energy: -0.866 local terms energy: -134.383284 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -452.578149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.578149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.822949 (E_RNA) where: Base-Base interactions energy: -321.644 where: short stacking energy: -120.167 Base-Backbone interact. energy: -0.320 local terms energy: -131.859238 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -33.714 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -432.297469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.297469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.376236 (E_RNA) where: Base-Base interactions energy: -334.006 where: short stacking energy: -117.851 Base-Backbone interact. energy: -1.227 local terms energy: -100.672491 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -583.284740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.284740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.366455 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -171.373 Base-Backbone interact. energy: -0.289 local terms energy: -169.992026 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -35.922 flat angles P-C4'-P energy: -26.250 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.050 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -571.318259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.318259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.383068 (E_RNA) where: Base-Base interactions energy: -412.182 where: short stacking energy: -156.077 Base-Backbone interact. energy: -0.000 local terms energy: -159.753773 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -35.811 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -569.009062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.009062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204951 (E_RNA) where: Base-Base interactions energy: -419.077 where: short stacking energy: -166.883 Base-Backbone interact. energy: -0.003 local terms energy: -150.125334 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -46.790 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -548.201446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.201446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.537670 (E_RNA) where: Base-Base interactions energy: -395.727 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.171 local terms energy: -152.861487 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -26.215 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -49.862 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -496.856213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.856213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.639154 (E_RNA) where: Base-Base interactions energy: -362.296 where: short stacking energy: -141.511 Base-Backbone interact. energy: 1.097 local terms energy: -137.440698 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -32.925 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.783 (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: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -499.203104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.203104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.836393 (E_RNA) where: Base-Base interactions energy: -362.972 where: short stacking energy: -140.310 Base-Backbone interact. energy: -0.222 local terms energy: -136.642464 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -467.157146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.157146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.163274 (E_RNA) where: Base-Base interactions energy: -346.392 where: short stacking energy: -128.771 Base-Backbone interact. energy: 2.242 local terms energy: -125.013868 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -474.512847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.512847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.606593 (E_RNA) where: Base-Base interactions energy: -348.491 where: short stacking energy: -129.691 Base-Backbone interact. energy: 2.526 local terms energy: -129.641648 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -35.996 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -451.089360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.089360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.050311 (E_RNA) where: Base-Base interactions energy: -336.494 where: short stacking energy: -123.296 Base-Backbone interact. energy: 4.502 local terms energy: -122.058371 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -30.549 Dist. restrs. and SS energy: 2.961 (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: 363 Temperature: 1.350000 Total energy: -434.461686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.461686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.695923 (E_RNA) where: Base-Base interactions energy: -319.854 where: short stacking energy: -117.289 Base-Backbone interact. energy: 2.806 local terms energy: -120.129536 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -583.408332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.408332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.443731 (E_RNA) where: Base-Base interactions energy: -408.504 where: short stacking energy: -164.946 Base-Backbone interact. energy: -0.051 local terms energy: -175.937987 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -33.263 flat angles C4'-P-C4' energy: -36.253 flat angles P-C4'-P energy: -27.832 tors. eta vs tors. theta energy: -48.681 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -588.231609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.231609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.327273 (E_RNA) where: Base-Base interactions energy: -426.309 where: short stacking energy: -169.350 Base-Backbone interact. energy: -0.000 local terms energy: -162.018314 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.233 flat angles P-C4'-P energy: -24.019 tors. eta vs tors. theta energy: -49.880 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: 364 Temperature: 1.000000 Total energy: -563.118467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.118467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.346789 (E_RNA) where: Base-Base interactions energy: -408.015 where: short stacking energy: -163.406 Base-Backbone interact. energy: -0.008 local terms energy: -155.323752 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -50.622 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: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -547.869284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.869284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.000701 (E_RNA) where: Base-Base interactions energy: -399.071 where: short stacking energy: -152.804 Base-Backbone interact. energy: -0.165 local terms energy: -148.765130 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -540.417777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.417777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.235794 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -156.570 Base-Backbone interact. energy: -0.947 local terms energy: -148.734091 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -42.982 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: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -492.456693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.456693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.535620 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -141.338 Base-Backbone interact. energy: -0.363 local terms energy: -124.850511 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -35.967 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: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -518.283088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.283088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.491276 (E_RNA) where: Base-Base interactions energy: -387.686 where: short stacking energy: -147.733 Base-Backbone interact. energy: 0.653 local terms energy: -131.825611 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -485.475010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.897546 (E_RNA) where: Base-Base interactions energy: -360.522 where: short stacking energy: -134.672 Base-Backbone interact. energy: -0.447 local terms energy: -128.928942 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 4.423 (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: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -452.408299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.408299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.564997 (E_RNA) where: Base-Base interactions energy: -335.782 where: short stacking energy: -123.426 Base-Backbone interact. energy: -0.645 local terms energy: -121.211611 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -27.232 Dist. restrs. and SS energy: 5.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -434.180505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.180505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.237816 (E_RNA) where: Base-Base interactions energy: -325.090 where: short stacking energy: -120.274 Base-Backbone interact. energy: 3.679 local terms energy: -114.482693 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -578.838122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.838122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.134545 (E_RNA) where: Base-Base interactions energy: -426.442 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.282 local terms energy: -152.411050 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -572.904623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.205000 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.001 local terms energy: -156.683322 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.008 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -554.244598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575493 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -160.158 Base-Backbone interact. energy: -0.005 local terms energy: -150.921032 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -560.598759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.598759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.078323 (E_RNA) where: Base-Base interactions energy: -394.866 where: short stacking energy: -154.780 Base-Backbone interact. energy: -0.642 local terms energy: -165.569891 where: bonds (distance) C4'-P energy: -34.878 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -46.836 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: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -524.901435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.901435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739153 (E_RNA) where: Base-Base interactions energy: -380.040 where: short stacking energy: -138.711 Base-Backbone interact. energy: 1.301 local terms energy: -147.000208 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -500.205765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.350465 (E_RNA) where: Base-Base interactions energy: -373.639 where: short stacking energy: -134.387 Base-Backbone interact. energy: -0.054 local terms energy: -126.658311 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -486.189931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.189931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.458299 (E_RNA) where: Base-Base interactions energy: -367.026 where: short stacking energy: -144.362 Base-Backbone interact. energy: 7.096 local terms energy: -128.528420 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 2.268 (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: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -449.590613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.590613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.097809 (E_RNA) where: Base-Base interactions energy: -326.056 where: short stacking energy: -120.378 Base-Backbone interact. energy: -2.535 local terms energy: -123.506815 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 2.507 (S_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: 365 Temperature: 1.300000 Total energy: -458.353347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.353347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.016703 (E_RNA) where: Base-Base interactions energy: -332.729 where: short stacking energy: -118.535 Base-Backbone interact. energy: -0.720 local terms energy: -126.804004 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -25.056 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -432.090168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.090168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.879893 (E_RNA) where: Base-Base interactions energy: -318.050 where: short stacking energy: -112.192 Base-Backbone interact. energy: 0.808 local terms energy: -118.418493 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -24.696 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -31.033 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.780 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -592.145282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.145282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.409055 (E_RNA) where: Base-Base interactions energy: -416.915 where: short stacking energy: -162.533 Base-Backbone interact. energy: -0.003 local terms energy: -175.490620 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -32.285 flat angles C4'-P-C4' energy: -36.729 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -51.038 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: 366 Temperature: 0.950000 Total energy: -569.934616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.407671 (E_RNA) where: Base-Base interactions energy: -418.659 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.000 local terms energy: -152.034982 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -47.775 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -566.597036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.597036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.177268 (E_RNA) where: Base-Base interactions energy: -400.974 where: short stacking energy: -162.224 Base-Backbone interact. energy: -0.001 local terms energy: -166.201535 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -34.886 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -48.342 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: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -557.586227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.586227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.004001 (E_RNA) where: Base-Base interactions energy: -399.562 where: short stacking energy: -161.498 Base-Backbone interact. energy: -0.013 local terms energy: -158.428503 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -523.687162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.687162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.376019 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -146.520 Base-Backbone interact. energy: -1.168 local terms energy: -139.467359 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -34.159 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -489.864252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.864252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.488229 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -127.981 Base-Backbone interact. energy: 0.307 local terms energy: -130.857296 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -35.338 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -485.518109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.518109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.973077 (E_RNA) where: Base-Base interactions energy: -353.574 where: short stacking energy: -130.211 Base-Backbone interact. energy: -1.419 local terms energy: -131.980563 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -457.026872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.026872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.123599 (E_RNA) where: Base-Base interactions energy: -334.579 where: short stacking energy: -127.343 Base-Backbone interact. energy: -0.812 local terms energy: -126.732776 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 5.097 (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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -447.062604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.062604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.936614 (E_RNA) where: Base-Base interactions energy: -337.694 where: short stacking energy: -123.698 Base-Backbone interact. energy: -0.456 local terms energy: -110.786956 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -31.899 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: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -450.007334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.007334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.537370 (E_RNA) where: Base-Base interactions energy: -327.333 where: short stacking energy: -132.186 Base-Backbone interact. energy: -1.018 local terms energy: -126.410100 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 2.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -577.308275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.308275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.440048 (E_RNA) where: Base-Base interactions energy: -414.844 where: short stacking energy: -162.106 Base-Backbone interact. energy: 0.053 local terms energy: -162.648713 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -35.300 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -25.977 tors. eta vs tors. theta energy: -49.919 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -565.827093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.224714 (E_RNA) where: Base-Base interactions energy: -416.545 where: short stacking energy: -167.428 Base-Backbone interact. energy: -0.001 local terms energy: -149.793449 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -561.631503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.631503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.921621 (E_RNA) where: Base-Base interactions energy: -413.654 where: short stacking energy: -167.432 Base-Backbone interact. energy: -0.001 local terms energy: -148.266119 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -28.832 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -567.346859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.346859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.489441 (E_RNA) where: Base-Base interactions energy: -414.992 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.003 local terms energy: -152.866448 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -50.965 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -508.792585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.792585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.396749 (E_RNA) where: Base-Base interactions energy: -368.032 where: short stacking energy: -135.749 Base-Backbone interact. energy: -0.189 local terms energy: -141.175921 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -33.237 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: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -497.941952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.941952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.258025 (E_RNA) where: Base-Base interactions energy: -361.686 where: short stacking energy: -141.900 Base-Backbone interact. energy: 0.273 local terms energy: -136.844526 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -40.119 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -476.846347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.846347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.318624 (E_RNA) where: Base-Base interactions energy: -349.000 where: short stacking energy: -129.304 Base-Backbone interact. energy: -0.501 local terms energy: -128.817733 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -37.296 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: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -458.998224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.998224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.963553 (E_RNA) where: Base-Base interactions energy: -341.539 where: short stacking energy: -122.176 Base-Backbone interact. energy: -0.595 local terms energy: -120.308915 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -32.403 Dist. restrs. and SS energy: 2.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -457.003726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.003726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.119723 (E_RNA) where: Base-Base interactions energy: -333.541 where: short stacking energy: -118.553 Base-Backbone interact. energy: 2.368 local terms energy: -127.945889 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -34.141 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: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -462.093678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.093678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.131555 (E_RNA) where: Base-Base interactions energy: -343.386 where: short stacking energy: -120.296 Base-Backbone interact. energy: 4.338 local terms energy: -124.083519 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -585.280313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.280313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.432736 (E_RNA) where: Base-Base interactions energy: -419.997 where: short stacking energy: -169.140 Base-Backbone interact. energy: -0.243 local terms energy: -165.192374 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.306 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: 368 Temperature: 0.950000 Total energy: -579.371013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.371013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641544 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -168.384 Base-Backbone interact. energy: -0.054 local terms energy: -162.248134 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -33.416 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -572.404838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.404838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.636633 (E_RNA) where: Base-Base interactions energy: -415.741 where: short stacking energy: -159.249 Base-Backbone interact. energy: -0.101 local terms energy: -156.794477 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -552.348358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.348358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.666961 (E_RNA) where: Base-Base interactions energy: -403.609 where: short stacking energy: -160.835 Base-Backbone interact. energy: -0.003 local terms energy: -149.055033 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -48.120 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -519.231902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.231902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.649388 (E_RNA) where: Base-Base interactions energy: -375.995 where: short stacking energy: -143.683 Base-Backbone interact. energy: -0.068 local terms energy: -143.587122 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -39.474 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: 3 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -496.730821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.730821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.479541 (E_RNA) where: Base-Base interactions energy: -373.250 where: short stacking energy: -136.638 Base-Backbone interact. energy: -0.714 local terms energy: -123.515763 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -33.200 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -492.352813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.352813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.504498 (E_RNA) where: Base-Base interactions energy: -357.040 where: short stacking energy: -136.575 Base-Backbone interact. energy: -0.131 local terms energy: -136.333099 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -37.632 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: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -451.205165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.205165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.473480 (E_RNA) where: Base-Base interactions energy: -341.962 where: short stacking energy: -121.839 Base-Backbone interact. energy: -1.193 local terms energy: -110.318615 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -26.765 Dist. restrs. and SS energy: 2.268 (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: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -461.114978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.114978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.571271 (E_RNA) where: Base-Base interactions energy: -343.760 where: short stacking energy: -132.801 Base-Backbone interact. energy: -0.348 local terms energy: -118.463596 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -35.321 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -431.000970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.000970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.413159 (E_RNA) where: Base-Base interactions energy: -308.846 where: short stacking energy: -115.968 Base-Backbone interact. energy: 2.824 local terms energy: -126.390791 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -28.171 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -585.092114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.092114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.497381 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -163.849 Base-Backbone interact. energy: -0.003 local terms energy: -161.812282 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -571.585119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.703574 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -162.444 Base-Backbone interact. energy: -0.007 local terms energy: -162.683791 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.844 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: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -561.786864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.786864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.945032 (E_RNA) where: Base-Base interactions energy: -397.558 where: short stacking energy: -153.835 Base-Backbone interact. energy: -0.069 local terms energy: -164.318610 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -50.992 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -562.866147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.866147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.334393 (E_RNA) where: Base-Base interactions energy: -401.886 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.001 local terms energy: -161.447525 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -48.235 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: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -514.445520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.445520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.242262 (E_RNA) where: Base-Base interactions energy: -385.745 where: short stacking energy: -146.464 Base-Backbone interact. energy: -0.893 local terms energy: -128.604201 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -37.079 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: 369 Temperature: 1.150000 Total energy: -478.362911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.362911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.695591 (E_RNA) where: Base-Base interactions energy: -353.244 where: short stacking energy: -128.260 Base-Backbone interact. energy: -0.643 local terms energy: -130.808006 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -35.299 Dist. restrs. and SS energy: 6.333 (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: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -498.527275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.527275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.118662 (E_RNA) where: Base-Base interactions energy: -368.865 where: short stacking energy: -136.022 Base-Backbone interact. energy: -0.987 local terms energy: -129.266104 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -478.848717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.848717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.072537 (E_RNA) where: Base-Base interactions energy: -351.802 where: short stacking energy: -130.769 Base-Backbone interact. energy: -2.219 local terms energy: -126.051176 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -455.866117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.866117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.029404 (E_RNA) where: Base-Base interactions energy: -336.376 where: short stacking energy: -125.704 Base-Backbone interact. energy: -0.988 local terms energy: -119.664592 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -33.322 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: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -459.763296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.763296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.238310 (E_RNA) where: Base-Base interactions energy: -336.213 where: short stacking energy: -124.667 Base-Backbone interact. energy: -0.057 local terms energy: -127.737895 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 3.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -587.266839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.548132 (E_RNA) where: Base-Base interactions energy: -426.877 where: short stacking energy: -173.111 Base-Backbone interact. energy: -0.156 local terms energy: -160.514675 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -573.618122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.618122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.091683 (E_RNA) where: Base-Base interactions energy: -408.492 where: short stacking energy: -164.808 Base-Backbone interact. energy: -0.031 local terms energy: -165.568684 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -26.861 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -557.183376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.183376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.566999 (E_RNA) where: Base-Base interactions energy: -407.991 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.005 local terms energy: -149.571750 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -50.680 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: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -567.851641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.926866 (E_RNA) where: Base-Base interactions energy: -397.879 where: short stacking energy: -157.608 Base-Backbone interact. energy: -0.241 local terms energy: -169.807215 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -32.494 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -521.520259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.520259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.782761 (E_RNA) where: Base-Base interactions energy: -378.399 where: short stacking energy: -136.499 Base-Backbone interact. energy: -0.968 local terms energy: -142.415751 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -499.202418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.202418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.858475 (E_RNA) where: Base-Base interactions energy: -369.615 where: short stacking energy: -135.298 Base-Backbone interact. energy: -0.817 local terms energy: -129.426821 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -35.189 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: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -471.266302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.266302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.318763 (E_RNA) where: Base-Base interactions energy: -347.920 where: short stacking energy: -133.654 Base-Backbone interact. energy: 4.620 local terms energy: -129.019304 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -36.584 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -483.026911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.026911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.368937 (E_RNA) where: Base-Base interactions energy: -362.977 where: short stacking energy: -133.022 Base-Backbone interact. energy: -0.650 local terms energy: -119.741432 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.890 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -447.512888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.512888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.617426 (E_RNA) where: Base-Base interactions energy: -333.906 where: short stacking energy: -127.688 Base-Backbone interact. energy: -0.773 local terms energy: -116.939231 where: bonds (distance) C4'-P energy: -17.492 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -31.338 Dist. restrs. and SS energy: 4.105 (S_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: 370 Temperature: 1.350000 Total energy: -435.852733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.852733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.585179 (E_RNA) where: Base-Base interactions energy: -329.250 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.188 local terms energy: -108.523851 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -27.115 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -582.952201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.952201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.118667 (E_RNA) where: Base-Base interactions energy: -427.712 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.101 local terms energy: -155.815980 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -48.360 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -561.382953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.382953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.484766 (E_RNA) where: Base-Base interactions energy: -412.223 where: short stacking energy: -162.779 Base-Backbone interact. energy: -0.005 local terms energy: -149.439613 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -560.849415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.849415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.889042 (E_RNA) where: Base-Base interactions energy: -396.275 where: short stacking energy: -154.108 Base-Backbone interact. energy: -0.222 local terms energy: -164.392012 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -569.919310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.919310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.067906 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -162.944 Base-Backbone interact. energy: -0.284 local terms energy: -159.913390 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.555 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.724 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: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -521.770413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.770413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.142647 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -141.992 Base-Backbone interact. energy: -0.545 local terms energy: -143.586330 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -486.424375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.424375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.992854 (E_RNA) where: Base-Base interactions energy: -361.301 where: short stacking energy: -136.598 Base-Backbone interact. energy: 1.051 local terms energy: -126.742400 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -17.166 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -35.718 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -487.339990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.339990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.112034 (E_RNA) where: Base-Base interactions energy: -363.038 where: short stacking energy: -131.761 Base-Backbone interact. energy: -1.041 local terms energy: -124.033001 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -29.756 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -32.470 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -475.447453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.447453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.005337 (E_RNA) where: Base-Base interactions energy: -341.892 where: short stacking energy: -116.945 Base-Backbone interact. energy: 0.071 local terms energy: -141.919960 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 6.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -453.317983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.317983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.579331 (E_RNA) where: Base-Base interactions energy: -332.515 where: short stacking energy: -128.501 Base-Backbone interact. energy: -0.287 local terms energy: -123.777627 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -29.011 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 3.261 (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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -449.340889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.340889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.028028 (E_RNA) where: Base-Base interactions energy: -333.944 where: short stacking energy: -118.381 Base-Backbone interact. energy: 4.137 local terms energy: -122.221789 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -37.841 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: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -580.629808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.629808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.862176 (E_RNA) where: Base-Base interactions energy: -423.581 where: short stacking energy: -169.332 Base-Backbone interact. energy: -0.045 local terms energy: -157.236291 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -26.899 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -47.290 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: 372 Temperature: 0.950000 Total energy: -564.164202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.164202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.518743 (E_RNA) where: Base-Base interactions energy: -401.490 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.241 local terms energy: -162.788110 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -32.356 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -49.813 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -575.207038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.207038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.230290 (E_RNA) where: Base-Base interactions energy: -411.037 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.006 local terms energy: -164.186824 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -28.526 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -51.973 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -567.578712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.578712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.807933 (E_RNA) where: Base-Base interactions energy: -406.488 where: short stacking energy: -159.085 Base-Backbone interact. energy: -0.000 local terms energy: -161.319686 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -52.611 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: 5 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -501.963444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.963444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.697945 (E_RNA) where: Base-Base interactions energy: -360.708 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.558 local terms energy: -141.432032 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -498.586734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.586734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.668228 (E_RNA) where: Base-Base interactions energy: -367.425 where: short stacking energy: -137.014 Base-Backbone interact. energy: 0.101 local terms energy: -133.344136 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -38.583 Dist. restrs. and SS energy: 2.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -493.889728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.873040 (E_RNA) where: Base-Base interactions energy: -368.383 where: short stacking energy: -133.143 Base-Backbone interact. energy: -0.811 local terms energy: -126.045083 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -471.309701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.309701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.821561 (E_RNA) where: Base-Base interactions energy: -342.256 where: short stacking energy: -125.109 Base-Backbone interact. energy: -0.179 local terms energy: -131.386382 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -30.679 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: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -438.801863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.801863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.314838 (E_RNA) where: Base-Base interactions energy: -314.302 where: short stacking energy: -117.315 Base-Backbone interact. energy: -0.462 local terms energy: -125.550853 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -34.923 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: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -442.794176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.794176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.673952 (E_RNA) where: Base-Base interactions energy: -338.843 where: short stacking energy: -118.800 Base-Backbone interact. energy: 0.692 local terms energy: -105.522448 where: bonds (distance) C4'-P energy: -22.357 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -29.668 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -577.683141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.683141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.988675 (E_RNA) where: Base-Base interactions energy: -411.855 where: short stacking energy: -166.159 Base-Backbone interact. energy: -0.004 local terms energy: -166.130326 where: bonds (distance) C4'-P energy: -28.193 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -26.381 tors. eta vs tors. theta energy: -48.440 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -568.713552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.713552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163313 (E_RNA) where: Base-Base interactions energy: -410.817 where: short stacking energy: -160.169 Base-Backbone interact. energy: -0.001 local terms energy: -158.345599 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -33.944 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -47.028 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: 373 Temperature: 1.000000 Total energy: -564.916981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.916981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.250985 (E_RNA) where: Base-Base interactions energy: -416.486 where: short stacking energy: -163.179 Base-Backbone interact. energy: -0.002 local terms energy: -148.762466 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -26.024 tors. eta vs tors. theta energy: -47.906 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: 373 Temperature: 1.050000 Total energy: -548.964974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.964974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.167083 (E_RNA) where: Base-Base interactions energy: -399.846 where: short stacking energy: -155.217 Base-Backbone interact. energy: -0.248 local terms energy: -149.127666 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -28.561 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -47.785 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -511.823431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.823431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.958137 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -147.565 Base-Backbone interact. energy: 2.315 local terms energy: -138.478080 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -38.452 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: 6, replica: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -517.008148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.008148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.276934 (E_RNA) where: Base-Base interactions energy: -372.763 where: short stacking energy: -138.794 Base-Backbone interact. energy: -1.030 local terms energy: -143.484734 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -501.768676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.768676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.514963 (E_RNA) where: Base-Base interactions energy: -367.878 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.346 local terms energy: -135.290750 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.027 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -502.846664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.726425 (E_RNA) where: Base-Base interactions energy: -366.387 where: short stacking energy: -138.025 Base-Backbone interact. energy: -0.747 local terms energy: -137.592094 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -38.556 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -454.404771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.404771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.853494 (E_RNA) where: Base-Base interactions energy: -337.536 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.202 local terms energy: -118.116113 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -33.480 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -438.546387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.546387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.035719 (E_RNA) where: Base-Base interactions energy: -327.157 where: short stacking energy: -125.474 Base-Backbone interact. energy: -0.203 local terms energy: -114.675353 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -30.802 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -574.878842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.878842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.101254 (E_RNA) where: Base-Base interactions energy: -420.074 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.244 local terms energy: -154.782550 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -48.525 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: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -563.194176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.194176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.246373 (E_RNA) where: Base-Base interactions energy: -416.271 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.003 local terms energy: -146.972727 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -47.984 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: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -561.719683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.719683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.246339 (E_RNA) where: Base-Base interactions energy: -413.453 where: short stacking energy: -166.635 Base-Backbone interact. energy: -0.034 local terms energy: -148.759390 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -47.064 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -552.042053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.042053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.157420 (E_RNA) where: Base-Base interactions energy: -405.807 where: short stacking energy: -162.133 Base-Backbone interact. energy: -0.070 local terms energy: -146.281203 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -522.540720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.540720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.983685 (E_RNA) where: Base-Base interactions energy: -380.394 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.578 local terms energy: -142.012142 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -39.295 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: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -502.661216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.661216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.563778 (E_RNA) where: Base-Base interactions energy: -366.172 where: short stacking energy: -141.114 Base-Backbone interact. energy: 0.220 local terms energy: -138.611186 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -481.547389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.547389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.421226 (E_RNA) where: Base-Base interactions energy: -359.189 where: short stacking energy: -126.671 Base-Backbone interact. energy: 1.747 local terms energy: -125.979866 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -33.010 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: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -500.685288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.685288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.370189 (E_RNA) where: Base-Base interactions energy: -364.292 where: short stacking energy: -142.355 Base-Backbone interact. energy: -0.676 local terms energy: -137.402243 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -38.369 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: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -457.689798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.689798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.659983 (E_RNA) where: Base-Base interactions energy: -332.002 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.336 local terms energy: -127.321976 where: bonds (distance) C4'-P energy: -27.864 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -33.788 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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -443.714176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.714176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.732410 (E_RNA) where: Base-Base interactions energy: -328.210 where: short stacking energy: -118.358 Base-Backbone interact. energy: 0.524 local terms energy: -118.047052 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -582.910499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.910499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.980279 (E_RNA) where: Base-Base interactions energy: -420.444 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.000 local terms energy: -163.038303 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -34.932 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -48.644 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -574.535836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.535836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.000233 (E_RNA) where: Base-Base interactions energy: -417.874 where: short stacking energy: -167.292 Base-Backbone interact. energy: -0.241 local terms energy: -156.885249 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -31.202 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -48.607 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: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -552.090552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.090552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331696 (E_RNA) where: Base-Base interactions energy: -402.658 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.001 local terms energy: -149.672823 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -48.877 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: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -552.526928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.526928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.530887 (E_RNA) where: Base-Base interactions energy: -403.509 where: short stacking energy: -151.391 Base-Backbone interact. energy: -0.216 local terms energy: -148.806511 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -46.080 Dist. restrs. and SS energy: 0.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -520.439582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.439582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.743128 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -143.353 Base-Backbone interact. energy: 1.170 local terms energy: -134.275188 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.909 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -502.055673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.055673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.104120 (E_RNA) where: Base-Base interactions energy: -380.364 where: short stacking energy: -141.240 Base-Backbone interact. energy: 0.368 local terms energy: -123.107628 where: bonds (distance) C4'-P energy: -21.935 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -32.068 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: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -481.797653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.797653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.690477 (E_RNA) where: Base-Base interactions energy: -360.773 where: short stacking energy: -141.176 Base-Backbone interact. energy: 1.026 local terms energy: -123.170871 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -37.820 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -464.329817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.329817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.478108 (E_RNA) where: Base-Base interactions energy: -358.077 where: short stacking energy: -138.279 Base-Backbone interact. energy: -0.227 local terms energy: -109.173346 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -2.114 tors. eta vs tors. theta energy: -39.616 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -462.308086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.308086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.813808 (E_RNA) where: Base-Base interactions energy: -345.910 where: short stacking energy: -120.391 Base-Backbone interact. energy: -2.047 local terms energy: -115.857238 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -33.501 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -449.243115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.243115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.147251 (E_RNA) where: Base-Base interactions energy: -330.809 where: short stacking energy: -122.042 Base-Backbone interact. energy: -0.718 local terms energy: -123.619658 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -25.872 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -32.309 Dist. restrs. and SS energy: 5.904 (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: 376 Temperature: 0.900000 Total energy: -579.273805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.273805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.383185 (E_RNA) where: Base-Base interactions energy: -415.094 where: short stacking energy: -160.287 Base-Backbone interact. energy: -0.008 local terms energy: -164.452164 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -30.198 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -49.047 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -574.300722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.300722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.495989 (E_RNA) where: Base-Base interactions energy: -411.666 where: short stacking energy: -166.930 Base-Backbone interact. energy: -0.001 local terms energy: -165.562786 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -30.404 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.734 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -566.514235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.514235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726936 (E_RNA) where: Base-Base interactions energy: -407.403 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.303 local terms energy: -159.020110 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -543.432735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.432735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.716942 (E_RNA) where: Base-Base interactions energy: -384.492 where: short stacking energy: -146.744 Base-Backbone interact. energy: -0.001 local terms energy: -159.299126 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -45.543 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -513.877837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.877837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.269227 (E_RNA) where: Base-Base interactions energy: -374.452 where: short stacking energy: -143.800 Base-Backbone interact. energy: 0.184 local terms energy: -142.001785 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -37.583 Dist. restrs. and SS energy: 2.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -486.352935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.352935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.049362 (E_RNA) where: Base-Base interactions energy: -359.615 where: short stacking energy: -144.023 Base-Backbone interact. energy: 0.528 local terms energy: -128.962233 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 1.696 (S_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: 376 Temperature: 1.200000 Total energy: -493.941320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.941320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.565021 (E_RNA) where: Base-Base interactions energy: -356.373 where: short stacking energy: -132.094 Base-Backbone interact. energy: -0.620 local terms energy: -137.572506 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -39.251 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: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -470.316038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.316038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.246520 (E_RNA) where: Base-Base interactions energy: -348.802 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.135 local terms energy: -123.309436 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -32.485 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: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -464.834488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.834488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695653 (E_RNA) where: Base-Base interactions energy: -331.041 where: short stacking energy: -123.358 Base-Backbone interact. energy: 0.143 local terms energy: -134.797181 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -448.269369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.269369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.314256 (E_RNA) where: Base-Base interactions energy: -335.838 where: short stacking energy: -123.821 Base-Backbone interact. energy: 1.552 local terms energy: -118.027772 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -29.559 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -584.427180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.427180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.708303 (E_RNA) where: Base-Base interactions energy: -415.258 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.480 local terms energy: -168.970220 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -27.138 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -584.031715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.031715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.265264 (E_RNA) where: Base-Base interactions energy: -425.249 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.001 local terms energy: -159.016136 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -27.377 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -561.656207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.656207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.244757 (E_RNA) where: Base-Base interactions energy: -398.634 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.003 local terms energy: -165.434662 where: bonds (distance) C4'-P energy: -30.063 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -539.587508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.587508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.758046 (E_RNA) where: Base-Base interactions energy: -393.958 where: short stacking energy: -152.935 Base-Backbone interact. energy: -0.239 local terms energy: -145.561085 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -39.227 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -530.866665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.866665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.133367 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -150.328 Base-Backbone interact. energy: -0.054 local terms energy: -141.991662 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -47.153 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -490.423937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.423937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.200892 (E_RNA) where: Base-Base interactions energy: -359.748 where: short stacking energy: -140.657 Base-Backbone interact. energy: -0.361 local terms energy: -132.092713 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -39.186 Dist. restrs. and SS energy: 1.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -465.707518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.707518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.497413 (E_RNA) where: Base-Base interactions energy: -353.204 where: short stacking energy: -126.061 Base-Backbone interact. energy: -1.080 local terms energy: -114.213497 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -32.325 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: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -469.685523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.685523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.025891 (E_RNA) where: Base-Base interactions energy: -336.585 where: short stacking energy: -123.845 Base-Backbone interact. energy: -1.377 local terms energy: -135.063482 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -478.890208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.890208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.977106 (E_RNA) where: Base-Base interactions energy: -349.522 where: short stacking energy: -132.570 Base-Backbone interact. energy: 1.910 local terms energy: -133.448106 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -28.860 flat angles C4'-P-C4' energy: -30.307 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -34.821 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -458.976402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.976402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.347190 (E_RNA) where: Base-Base interactions energy: -344.264 where: short stacking energy: -125.544 Base-Backbone interact. energy: -0.534 local terms energy: -115.549884 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -32.167 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -566.676343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.676343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.121162 (E_RNA) where: Base-Base interactions energy: -407.359 where: short stacking energy: -159.569 Base-Backbone interact. energy: -0.002 local terms energy: -159.760370 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -47.374 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: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -574.853297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.853297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002087 (E_RNA) where: Base-Base interactions energy: -409.108 where: short stacking energy: -161.647 Base-Backbone interact. energy: -0.008 local terms energy: -166.794147 where: bonds (distance) C4'-P energy: -29.163 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -34.375 flat angles P-C4'-P energy: -22.817 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -563.915119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.915119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.181864 (E_RNA) where: Base-Base interactions energy: -411.810 where: short stacking energy: -162.772 Base-Backbone interact. energy: -0.036 local terms energy: -152.481909 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -530.996484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.996484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.571308 (E_RNA) where: Base-Base interactions energy: -388.731 where: short stacking energy: -142.439 Base-Backbone interact. energy: -0.834 local terms energy: -142.006484 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -30.934 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -37.353 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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -543.072196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.072196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.787740 (E_RNA) where: Base-Base interactions energy: -397.208 where: short stacking energy: -154.981 Base-Backbone interact. energy: -0.118 local terms energy: -146.462387 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -47.199 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: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -500.046209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.046209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.382032 (E_RNA) where: Base-Base interactions energy: -356.615 where: short stacking energy: -130.916 Base-Backbone interact. energy: -1.816 local terms energy: -141.950835 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.828 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -488.837125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.837125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.979972 (E_RNA) where: Base-Base interactions energy: -363.797 where: short stacking energy: -132.118 Base-Backbone interact. energy: 0.414 local terms energy: -126.596684 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -472.595796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.575537 (E_RNA) where: Base-Base interactions energy: -342.583 where: short stacking energy: -132.534 Base-Backbone interact. energy: 5.064 local terms energy: -139.057136 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -35.800 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: 9, replica: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -449.158397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.158397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.027649 (E_RNA) where: Base-Base interactions energy: -314.834 where: short stacking energy: -118.237 Base-Backbone interact. energy: 0.258 local terms energy: -137.451848 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -24.312 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -459.842766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.842766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.927305 (E_RNA) where: Base-Base interactions energy: -343.560 where: short stacking energy: -127.334 Base-Backbone interact. energy: 6.555 local terms energy: -125.978390 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 3.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -574.274711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.274711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.430141 (E_RNA) where: Base-Base interactions energy: -416.810 where: short stacking energy: -166.372 Base-Backbone interact. energy: -0.154 local terms energy: -157.466180 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -571.743653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.743653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.177733 (E_RNA) where: Base-Base interactions energy: -404.347 where: short stacking energy: -159.438 Base-Backbone interact. energy: -0.039 local terms energy: -167.791173 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -46.212 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -566.908838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.908838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.091469 (E_RNA) where: Base-Base interactions energy: -403.432 where: short stacking energy: -155.859 Base-Backbone interact. energy: -0.239 local terms energy: -164.198882 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -562.345362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.345362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.412042 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -157.922 Base-Backbone interact. energy: -0.005 local terms energy: -154.688859 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -47.198 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -509.246298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.246298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.251829 (E_RNA) where: Base-Base interactions energy: -375.276 where: short stacking energy: -141.901 Base-Backbone interact. energy: -0.613 local terms energy: -134.363370 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -33.335 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -481.863954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.863954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.554881 (E_RNA) where: Base-Base interactions energy: -347.900 where: short stacking energy: -128.344 Base-Backbone interact. energy: 1.573 local terms energy: -137.227397 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -34.246 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: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -491.823396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.823396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.954042 (E_RNA) where: Base-Base interactions energy: -351.001 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.567 local terms energy: -142.385737 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -39.721 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: 8, replica: 4 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -465.187996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.187996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.850534 (E_RNA) where: Base-Base interactions energy: -337.154 where: short stacking energy: -123.535 Base-Backbone interact. energy: -0.930 local terms energy: -128.765958 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 1.663 (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: 379 Temperature: 1.300000 Total energy: -465.888440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.888440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.394978 (E_RNA) where: Base-Base interactions energy: -344.850 where: short stacking energy: -126.485 Base-Backbone interact. energy: -0.106 local terms energy: -124.438312 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 3.507 (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: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -444.075437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.075437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.202063 (E_RNA) where: Base-Base interactions energy: -329.079 where: short stacking energy: -121.642 Base-Backbone interact. energy: -0.878 local terms energy: -116.245297 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -10.431 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -577.679466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.679466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.902760 (E_RNA) where: Base-Base interactions energy: -408.740 where: short stacking energy: -162.416 Base-Backbone interact. energy: -0.486 local terms energy: -168.676303 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -26.420 tors. eta vs tors. theta energy: -48.808 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: 380 Temperature: 0.950000 Total energy: -579.597173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.597173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.645838 (E_RNA) where: Base-Base interactions energy: -415.085 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.000 local terms energy: -164.560183 where: bonds (distance) C4'-P energy: -30.117 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -49.663 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -562.806588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.806588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.968937 (E_RNA) where: Base-Base interactions energy: -405.723 where: short stacking energy: -161.917 Base-Backbone interact. energy: -0.002 local terms energy: -159.097900 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -555.050608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.050608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.399545 (E_RNA) where: Base-Base interactions energy: -406.588 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.073 local terms energy: -148.738131 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -31.877 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -49.273 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: 380 Temperature: 1.100000 Total energy: -529.741271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.741271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.204983 (E_RNA) where: Base-Base interactions energy: -392.341 where: short stacking energy: -145.978 Base-Backbone interact. energy: -0.569 local terms energy: -137.295550 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -502.093403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.093403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.416146 (E_RNA) where: Base-Base interactions energy: -352.540 where: short stacking energy: -130.975 Base-Backbone interact. energy: 0.050 local terms energy: -149.926282 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -29.235 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -481.637695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.637695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.791267 (E_RNA) where: Base-Base interactions energy: -347.521 where: short stacking energy: -129.266 Base-Backbone interact. energy: 0.496 local terms energy: -136.765607 where: bonds (distance) C4'-P energy: -25.627 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -35.367 Dist. restrs. and SS energy: 2.154 (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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -483.518983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.518983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.031787 (E_RNA) where: Base-Base interactions energy: -351.959 where: short stacking energy: -134.057 Base-Backbone interact. energy: 0.960 local terms energy: -135.032811 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -471.526920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.526920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.320477 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -120.628 Base-Backbone interact. energy: -0.049 local terms energy: -129.047142 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -25.214 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -437.857382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.857382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.018795 (E_RNA) where: Base-Base interactions energy: -318.402 where: short stacking energy: -120.528 Base-Backbone interact. energy: -0.204 local terms energy: -124.531175 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 4.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -582.852706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.852706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.008494 (E_RNA) where: Base-Base interactions energy: -424.008 where: short stacking energy: -169.942 Base-Backbone interact. energy: -0.221 local terms energy: -158.779572 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -567.685158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.685158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.820530 (E_RNA) where: Base-Base interactions energy: -419.030 where: short stacking energy: -166.062 Base-Backbone interact. energy: -0.001 local terms energy: -148.789625 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -49.755 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -560.457331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.457331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.530075 (E_RNA) where: Base-Base interactions energy: -404.511 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.129 local terms energy: -156.911796 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -46.383 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -547.454510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.454510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.743296 (E_RNA) where: Base-Base interactions energy: -395.924 where: short stacking energy: -152.966 Base-Backbone interact. energy: -0.012 local terms energy: -151.839601 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -44.612 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.032 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -505.811799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.811799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.195314 (E_RNA) where: Base-Base interactions energy: -367.668 where: short stacking energy: -140.426 Base-Backbone interact. energy: -1.066 local terms energy: -137.461003 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.374 tors. eta vs tors. theta energy: -40.629 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: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -502.114371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.114371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.800187 (E_RNA) where: Base-Base interactions energy: -378.190 where: short stacking energy: -145.493 Base-Backbone interact. energy: 1.242 local terms energy: -125.852591 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -36.638 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: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -489.203348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.203348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.774661 (E_RNA) where: Base-Base interactions energy: -363.157 where: short stacking energy: -132.706 Base-Backbone interact. energy: 0.595 local terms energy: -129.212909 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -38.658 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: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -458.529764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.529764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.251529 (E_RNA) where: Base-Base interactions energy: -326.701 where: short stacking energy: -128.930 Base-Backbone interact. energy: -0.742 local terms energy: -133.808604 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -462.619458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.619458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.199229 (E_RNA) where: Base-Base interactions energy: -347.789 where: short stacking energy: -126.706 Base-Backbone interact. energy: 3.218 local terms energy: -118.627590 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -36.091 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: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -452.916406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.916406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.968702 (E_RNA) where: Base-Base interactions energy: -331.672 where: short stacking energy: -126.213 Base-Backbone interact. energy: -0.031 local terms energy: -124.265515 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -18.810 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -32.107 Dist. restrs. and SS energy: 3.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -579.926227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.926227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.308587 (E_RNA) where: Base-Base interactions energy: -412.875 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.001 local terms energy: -167.433323 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -36.129 flat angles P-C4'-P energy: -26.248 tors. eta vs tors. theta energy: -50.537 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -571.674827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.933630 (E_RNA) where: Base-Base interactions energy: -412.550 where: short stacking energy: -165.524 Base-Backbone interact. energy: 0.023 local terms energy: -159.406694 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -50.499 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -564.310477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.310477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.020423 (E_RNA) where: Base-Base interactions energy: -401.531 where: short stacking energy: -156.514 Base-Backbone interact. energy: -0.006 local terms energy: -163.889393 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -562.025696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.025696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.537092 (E_RNA) where: Base-Base interactions energy: -401.368 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.009 local terms energy: -161.160139 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -516.505744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.505744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.288302 (E_RNA) where: Base-Base interactions energy: -374.877 where: short stacking energy: -135.039 Base-Backbone interact. energy: 0.766 local terms energy: -143.177542 where: bonds (distance) C4'-P energy: -33.693 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -35.173 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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -505.372067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.372067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.976586 (E_RNA) where: Base-Base interactions energy: -375.528 where: short stacking energy: -140.158 Base-Backbone interact. energy: 0.785 local terms energy: -131.233509 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -468.380391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.380391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598209 (E_RNA) where: Base-Base interactions energy: -346.959 where: short stacking energy: -130.184 Base-Backbone interact. energy: 2.651 local terms energy: -126.993295 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.704 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -485.098204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.098204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.177349 (E_RNA) where: Base-Base interactions energy: -360.606 where: short stacking energy: -136.457 Base-Backbone interact. energy: 0.253 local terms energy: -125.823782 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -37.685 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -453.897454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.897454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.891826 (E_RNA) where: Base-Base interactions energy: -333.614 where: short stacking energy: -134.833 Base-Backbone interact. energy: 0.114 local terms energy: -124.392046 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -440.125937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.125937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.315205 (E_RNA) where: Base-Base interactions energy: -321.828 where: short stacking energy: -120.471 Base-Backbone interact. energy: 3.327 local terms energy: -122.815091 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -31.035 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -583.706803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.992096 (E_RNA) where: Base-Base interactions energy: -420.816 where: short stacking energy: -172.703 Base-Backbone interact. energy: -0.511 local terms energy: -162.958558 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -50.370 Dist. restrs. and SS energy: 0.285 (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: 383 Temperature: 0.950000 Total energy: -577.441672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.441672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.775273 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.002 local terms energy: -160.186813 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -50.284 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -562.935332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.935332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199995 (E_RNA) where: Base-Base interactions energy: -408.862 where: short stacking energy: -157.823 Base-Backbone interact. energy: -0.036 local terms energy: -154.301581 where: bonds (distance) C4'-P energy: -27.851 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -553.289422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.289422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.688418 (E_RNA) where: Base-Base interactions energy: -397.031 where: short stacking energy: -159.433 Base-Backbone interact. energy: -0.014 local terms energy: -156.643045 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -30.079 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -47.327 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -499.596983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.596983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.414261 (E_RNA) where: Base-Base interactions energy: -363.731 where: short stacking energy: -131.405 Base-Backbone interact. energy: -0.269 local terms energy: -136.414522 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -486.727185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.727185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.693887 (E_RNA) where: Base-Base interactions energy: -338.970 where: short stacking energy: -131.319 Base-Backbone interact. energy: -0.729 local terms energy: -147.994425 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -481.071814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.071814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.281845 (E_RNA) where: Base-Base interactions energy: -350.369 where: short stacking energy: -127.495 Base-Backbone interact. energy: 0.034 local terms energy: -134.225999 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 2.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -473.205073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.205073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.600779 (E_RNA) where: Base-Base interactions energy: -350.618 where: short stacking energy: -133.102 Base-Backbone interact. energy: 2.373 local terms energy: -128.355182 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 3.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -475.445096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.445096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.206683 (E_RNA) where: Base-Base interactions energy: -346.744 where: short stacking energy: -132.474 Base-Backbone interact. energy: 0.784 local terms energy: -132.247276 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -22.743 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -427.748626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.748626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.164719 (E_RNA) where: Base-Base interactions energy: -332.395 where: short stacking energy: -113.094 Base-Backbone interact. energy: 0.036 local terms energy: -95.805356 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -27.805 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -577.672712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.672712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.839330 (E_RNA) where: Base-Base interactions energy: -425.724 where: short stacking energy: -167.922 Base-Backbone interact. energy: -0.010 local terms energy: -152.104706 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -49.488 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -574.509980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.509980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.781018 (E_RNA) where: Base-Base interactions energy: -409.238 where: short stacking energy: -158.664 Base-Backbone interact. energy: -0.045 local terms energy: -165.497958 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -25.249 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -570.297698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.297698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.501288 (E_RNA) where: Base-Base interactions energy: -418.672 where: short stacking energy: -166.861 Base-Backbone interact. energy: -0.014 local terms energy: -152.062961 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -558.717849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.717849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147225 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -160.854 Base-Backbone interact. energy: -0.014 local terms energy: -162.380073 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -525.457223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.457223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.252580 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -138.804 Base-Backbone interact. energy: -0.608 local terms energy: -149.893937 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -39.203 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: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -509.625913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.625913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.388746 (E_RNA) where: Base-Base interactions energy: -368.723 where: short stacking energy: -137.119 Base-Backbone interact. energy: 0.464 local terms energy: -142.129903 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.221 flat angles P-C4'-P energy: -23.360 tors. eta vs tors. theta energy: -38.628 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: 7, replica: 9 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -490.549157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.549157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.377550 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -141.223 Base-Backbone interact. energy: 1.197 local terms energy: -136.563267 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -471.443244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.443244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.492868 (E_RNA) where: Base-Base interactions energy: -352.976 where: short stacking energy: -134.439 Base-Backbone interact. energy: -0.533 local terms energy: -118.983559 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -34.240 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: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -465.716049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.716049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.261637 (E_RNA) where: Base-Base interactions energy: -345.870 where: short stacking energy: -125.881 Base-Backbone interact. energy: -0.608 local terms energy: -120.783383 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -32.520 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: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -459.296295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.296295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.095820 (E_RNA) where: Base-Base interactions energy: -352.676 where: short stacking energy: -139.343 Base-Backbone interact. energy: -0.198 local terms energy: -110.289930 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -31.902 Dist. restrs. and SS energy: 3.800 (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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -585.686607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.686607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.867612 (E_RNA) where: Base-Base interactions energy: -419.563 where: short stacking energy: -166.184 Base-Backbone interact. energy: -0.004 local terms energy: -166.300799 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -51.242 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -573.387706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.387706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.687400 (E_RNA) where: Base-Base interactions energy: -414.602 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.002 local terms energy: -159.083833 where: bonds (distance) C4'-P energy: -27.492 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -46.277 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -565.483586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.483586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.867300 (E_RNA) where: Base-Base interactions energy: -405.968 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.576 local terms energy: -159.541283 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -562.757032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.757032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043550 (E_RNA) where: Base-Base interactions energy: -409.223 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.004 local terms energy: -154.225639 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -46.579 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -514.212747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.212747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.771770 (E_RNA) where: Base-Base interactions energy: -375.040 where: short stacking energy: -142.853 Base-Backbone interact. energy: -0.595 local terms energy: -140.136837 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -41.314 Dist. restrs. and SS energy: 1.559 (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: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -501.098084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.098084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.817412 (E_RNA) where: Base-Base interactions energy: -354.651 where: short stacking energy: -135.195 Base-Backbone interact. energy: 2.255 local terms energy: -149.421753 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -507.118139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.118139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689994 (E_RNA) where: Base-Base interactions energy: -368.977 where: short stacking energy: -139.170 Base-Backbone interact. energy: 0.630 local terms energy: -139.342912 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -22.134 tors. eta vs tors. theta energy: -39.151 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: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -474.751007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.751007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.289664 (E_RNA) where: Base-Base interactions energy: -363.438 where: short stacking energy: -128.008 Base-Backbone interact. energy: 2.445 local terms energy: -114.297150 where: bonds (distance) C4'-P energy: -12.701 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -30.217 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -472.042895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.042895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.579244 (E_RNA) where: Base-Base interactions energy: -353.708 where: short stacking energy: -120.287 Base-Backbone interact. energy: -0.487 local terms energy: -119.384171 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -34.208 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: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -435.179910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.179910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.441255 (E_RNA) where: Base-Base interactions energy: -327.743 where: short stacking energy: -123.521 Base-Backbone interact. energy: 0.736 local terms energy: -111.434201 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -11.210 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -582.894210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.894210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.732317 (E_RNA) where: Base-Base interactions energy: -411.999 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.007 local terms energy: -171.725997 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -570.937220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.937220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.195476 (E_RNA) where: Base-Base interactions energy: -410.455 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.159 local terms energy: -160.580910 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -557.219803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.219803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469076 (E_RNA) where: Base-Base interactions energy: -404.218 where: short stacking energy: -157.829 Base-Backbone interact. energy: 1.132 local terms energy: -154.383836 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -45.464 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -565.706281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.706281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.139142 (E_RNA) where: Base-Base interactions energy: -411.319 where: short stacking energy: -161.882 Base-Backbone interact. energy: -0.019 local terms energy: -154.800929 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -49.388 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -509.400319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.400319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.399302 (E_RNA) where: Base-Base interactions energy: -362.492 where: short stacking energy: -126.848 Base-Backbone interact. energy: -0.337 local terms energy: -148.570926 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -32.396 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -483.852449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.852449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.015896 (E_RNA) where: Base-Base interactions energy: -352.463 where: short stacking energy: -131.891 Base-Backbone interact. energy: 1.439 local terms energy: -133.992155 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -36.071 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: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -491.566072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.566072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.221723 (E_RNA) where: Base-Base interactions energy: -352.083 where: short stacking energy: -131.599 Base-Backbone interact. energy: -1.065 local terms energy: -139.073363 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -454.367027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.367027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.717502 (E_RNA) where: Base-Base interactions energy: -348.459 where: short stacking energy: -122.297 Base-Backbone interact. energy: 2.685 local terms energy: -108.943248 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -13.200 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -16.055 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -459.266049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.266049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.401639 (E_RNA) where: Base-Base interactions energy: -333.077 where: short stacking energy: -123.337 Base-Backbone interact. energy: -1.074 local terms energy: -127.250147 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -35.038 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -430.695895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.695895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.326992 (E_RNA) where: Base-Base interactions energy: -314.637 where: short stacking energy: -113.708 Base-Backbone interact. energy: -0.410 local terms energy: -120.280509 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -26.404 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: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -584.135370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.135370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.278587 (E_RNA) where: Base-Base interactions energy: -416.633 where: short stacking energy: -163.701 Base-Backbone interact. energy: -0.096 local terms energy: -167.548832 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -24.747 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -574.780920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.780920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.282918 (E_RNA) where: Base-Base interactions energy: -411.695 where: short stacking energy: -166.560 Base-Backbone interact. energy: -0.280 local terms energy: -163.307431 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -51.077 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: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -564.929424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.929424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.093807 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -161.268 Base-Backbone interact. energy: -0.002 local terms energy: -158.684043 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -46.255 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -562.492218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.492218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.577112 (E_RNA) where: Base-Base interactions energy: -416.663 where: short stacking energy: -159.598 Base-Backbone interact. energy: -0.001 local terms energy: -145.912650 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -523.174604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.174604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.786238 (E_RNA) where: Base-Base interactions energy: -381.170 where: short stacking energy: -136.212 Base-Backbone interact. energy: -0.975 local terms energy: -141.640975 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -37.977 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -488.655263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.655263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.485576 (E_RNA) where: Base-Base interactions energy: -354.479 where: short stacking energy: -129.932 Base-Backbone interact. energy: -1.308 local terms energy: -133.698858 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -33.895 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: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -476.607618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.607618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.961935 (E_RNA) where: Base-Base interactions energy: -349.322 where: short stacking energy: -132.988 Base-Backbone interact. energy: 0.155 local terms energy: -130.795440 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 3.354 (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: 7 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -469.662648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.662648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.573234 (E_RNA) where: Base-Base interactions energy: -343.105 where: short stacking energy: -124.356 Base-Backbone interact. energy: 0.251 local terms energy: -127.719410 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -467.721142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.721142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.543283 (E_RNA) where: Base-Base interactions energy: -341.044 where: short stacking energy: -124.171 Base-Backbone interact. energy: 0.167 local terms energy: -127.666701 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -17.348 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -33.063 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: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -409.408717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.408717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.134962 (E_RNA) where: Base-Base interactions energy: -303.967 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.841 local terms energy: -108.326226 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 3.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -584.886792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.886792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.062233 (E_RNA) where: Base-Base interactions energy: -418.588 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.001 local terms energy: -166.472899 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -566.590006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.590006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.651810 (E_RNA) where: Base-Base interactions energy: -413.269 where: short stacking energy: -157.940 Base-Backbone interact. energy: -0.008 local terms energy: -153.375684 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -566.570960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.570960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.612665 (E_RNA) where: Base-Base interactions energy: -405.320 where: short stacking energy: -158.409 Base-Backbone interact. energy: -0.159 local terms energy: -161.134059 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -31.046 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -566.924521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.130295 (E_RNA) where: Base-Base interactions energy: -409.613 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.003 local terms energy: -157.514405 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -50.467 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -518.300261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.856866 (E_RNA) where: Base-Base interactions energy: -384.459 where: short stacking energy: -143.468 Base-Backbone interact. energy: 3.096 local terms energy: -137.494640 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -469.007006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.007006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.609808 (E_RNA) where: Base-Base interactions energy: -344.238 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.721 local terms energy: -124.650148 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -29.698 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: 7 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -468.968762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.968762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.220733 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -118.015 Base-Backbone interact. energy: -0.592 local terms energy: -122.020811 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -30.192 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -466.645597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.645597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159940 (E_RNA) where: Base-Base interactions energy: -343.549 where: short stacking energy: -128.502 Base-Backbone interact. energy: 4.106 local terms energy: -129.443850 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -35.657 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -471.812767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.812767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.270129 (E_RNA) where: Base-Base interactions energy: -349.454 where: short stacking energy: -128.324 Base-Backbone interact. energy: -1.281 local terms energy: -121.534842 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -34.440 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: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -431.991430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.991430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.841586 (E_RNA) where: Base-Base interactions energy: -316.571 where: short stacking energy: -112.721 Base-Backbone interact. energy: -0.413 local terms energy: -116.857685 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -26.264 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -29.776 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -580.198226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.198226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.373874 (E_RNA) where: Base-Base interactions energy: -422.023 where: short stacking energy: -165.801 Base-Backbone interact. energy: -0.069 local terms energy: -158.281944 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -47.417 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -569.177307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.177307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368634 (E_RNA) where: Base-Base interactions energy: -414.688 where: short stacking energy: -163.806 Base-Backbone interact. energy: -0.005 local terms energy: -154.675689 where: bonds (distance) C4'-P energy: -27.303 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -48.850 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: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -559.610295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.610295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.800770 (E_RNA) where: Base-Base interactions energy: -406.967 where: short stacking energy: -161.978 Base-Backbone interact. energy: -0.280 local terms energy: -153.839804 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -552.523958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.523958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.762702 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -164.384 Base-Backbone interact. energy: 0.920 local terms energy: -149.488724 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -523.363637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.708667 (E_RNA) where: Base-Base interactions energy: -381.555 where: short stacking energy: -150.095 Base-Backbone interact. energy: 2.515 local terms energy: -144.668758 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -42.471 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -478.290595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.290595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.874089 (E_RNA) where: Base-Base interactions energy: -364.645 where: short stacking energy: -136.593 Base-Backbone interact. energy: 2.557 local terms energy: -117.785627 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -34.816 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -454.768531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.768531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.011602 (E_RNA) where: Base-Base interactions energy: -336.072 where: short stacking energy: -113.837 Base-Backbone interact. energy: -1.762 local terms energy: -118.177857 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -27.160 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: 8, replica: 9 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -459.731891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.731891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.531761 (E_RNA) where: Base-Base interactions energy: -339.907 where: short stacking energy: -110.816 Base-Backbone interact. energy: 1.846 local terms energy: -122.489706 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -488.824783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.824783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.608820 (E_RNA) where: Base-Base interactions energy: -363.118 where: short stacking energy: -132.808 Base-Backbone interact. energy: 2.571 local terms energy: -129.062036 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -39.659 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: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -434.234654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.234654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.490664 (E_RNA) where: Base-Base interactions energy: -310.770 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.300 local terms energy: -125.420692 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -579.278142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.278142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.410011 (E_RNA) where: Base-Base interactions energy: -420.239 where: short stacking energy: -161.812 Base-Backbone interact. energy: -0.304 local terms energy: -158.867668 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.131 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -570.364341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.364341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.440290 (E_RNA) where: Base-Base interactions energy: -411.991 where: short stacking energy: -164.444 Base-Backbone interact. energy: -0.162 local terms energy: -158.681661 where: bonds (distance) C4'-P energy: -27.478 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -50.479 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -567.285810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.285810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.352437 (E_RNA) where: Base-Base interactions energy: -410.019 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.133 local terms energy: -157.200068 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.291 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: 390 Temperature: 1.050000 Total energy: -562.644101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.644101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.896317 (E_RNA) where: Base-Base interactions energy: -405.423 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.576 local terms energy: -156.897468 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -30.593 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -509.440565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.440565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.020041 (E_RNA) where: Base-Base interactions energy: -374.508 where: short stacking energy: -133.450 Base-Backbone interact. energy: 3.288 local terms energy: -138.799997 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -496.835494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.835494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.177821 (E_RNA) where: Base-Base interactions energy: -360.238 where: short stacking energy: -129.521 Base-Backbone interact. energy: -0.576 local terms energy: -136.363673 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -486.045020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.045020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.497125 (E_RNA) where: Base-Base interactions energy: -354.070 where: short stacking energy: -129.443 Base-Backbone interact. energy: -1.318 local terms energy: -132.109359 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -37.421 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: 8, replica: 9 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -472.863046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.863046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.447210 (E_RNA) where: Base-Base interactions energy: -351.775 where: short stacking energy: -137.818 Base-Backbone interact. energy: -1.114 local terms energy: -121.558496 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -35.454 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -484.370254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.370254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.825877 (E_RNA) where: Base-Base interactions energy: -355.528 where: short stacking energy: -136.445 Base-Backbone interact. energy: 0.548 local terms energy: -130.449351 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -405.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.225237 (E_RNA) where: Base-Base interactions energy: -310.187 where: short stacking energy: -107.262 Base-Backbone interact. energy: 0.487 local terms energy: -100.525941 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 4.289 (S_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: 391 Temperature: 0.900000 Total energy: -587.731427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.731427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.869086 (E_RNA) where: Base-Base interactions energy: -425.007 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.034 local terms energy: -162.827556 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -23.786 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -571.286185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.598579 (E_RNA) where: Base-Base interactions energy: -417.100 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.003 local terms energy: -154.496264 where: bonds (distance) C4'-P energy: -29.091 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -575.170940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.170940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.481706 (E_RNA) where: Base-Base interactions energy: -412.004 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.001 local terms energy: -163.476565 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -49.255 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -568.987767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.987767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.213754 (E_RNA) where: Base-Base interactions energy: -407.425 where: short stacking energy: -159.743 Base-Backbone interact. energy: -0.042 local terms energy: -161.747432 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -25.201 tors. eta vs tors. theta energy: -49.075 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -507.580901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.580901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.164761 (E_RNA) where: Base-Base interactions energy: -374.021 where: short stacking energy: -137.644 Base-Backbone interact. energy: -0.844 local terms energy: -133.299508 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -35.819 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -486.278043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.278043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.859302 (E_RNA) where: Base-Base interactions energy: -361.677 where: short stacking energy: -128.520 Base-Backbone interact. energy: -0.169 local terms energy: -126.013825 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -36.263 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: 7, replica: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -472.560425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.560425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.482534 (E_RNA) where: Base-Base interactions energy: -354.935 where: short stacking energy: -136.869 Base-Backbone interact. energy: 3.651 local terms energy: -122.199157 where: bonds (distance) C4'-P energy: -20.974 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -39.756 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: 9 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -468.699167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.699167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.462314 (E_RNA) where: Base-Base interactions energy: -347.050 where: short stacking energy: -128.914 Base-Backbone interact. energy: 0.275 local terms energy: -126.687849 where: bonds (distance) C4'-P energy: -21.669 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -22.849 tors. eta vs tors. theta energy: -30.487 Dist. restrs. and SS energy: 4.763 (S_DIST_RNA) chem. 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: -477.608105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.608105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.805559 (E_RNA) where: Base-Base interactions energy: -350.381 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.325 local terms energy: -129.431955 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -32.528 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -444.908726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.908726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.579645 (E_RNA) where: Base-Base interactions energy: -319.637 where: short stacking energy: -126.154 Base-Backbone interact. energy: 1.028 local terms energy: -131.970553 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -28.745 Dist. restrs. and SS energy: 5.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -580.525280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.525280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.938118 (E_RNA) where: Base-Base interactions energy: -417.915 where: short stacking energy: -167.604 Base-Backbone interact. energy: -0.296 local terms energy: -162.726860 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -567.294686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.294686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.659053 (E_RNA) where: Base-Base interactions energy: -409.159 where: short stacking energy: -160.267 Base-Backbone interact. energy: 0.452 local terms energy: -159.294945 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -46.531 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -574.531874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.531874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.949190 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -165.235 Base-Backbone interact. energy: -1.176 local terms energy: -156.145790 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -50.963 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -564.121830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.121830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.408277 (E_RNA) where: Base-Base interactions energy: -403.785 where: short stacking energy: -159.150 Base-Backbone interact. energy: -0.922 local terms energy: -159.701004 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -47.427 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: 3 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -515.712488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.712488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.349005 (E_RNA) where: Base-Base interactions energy: -374.811 where: short stacking energy: -142.043 Base-Backbone interact. energy: -0.832 local terms energy: -140.706188 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -38.406 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: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -495.261197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.261197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.318979 (E_RNA) where: Base-Base interactions energy: -366.780 where: short stacking energy: -139.713 Base-Backbone interact. energy: -1.321 local terms energy: -129.217273 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -33.769 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: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -483.220309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.220309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.120153 (E_RNA) where: Base-Base interactions energy: -345.669 where: short stacking energy: -134.399 Base-Backbone interact. energy: -0.820 local terms energy: -137.631630 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -35.500 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: 8, replica: 9 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -458.623025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.623025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.710411 (E_RNA) where: Base-Base interactions energy: -325.156 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.789 local terms energy: -136.606622 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -480.578678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.578678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.154664 (E_RNA) where: Base-Base interactions energy: -365.193 where: short stacking energy: -125.356 Base-Backbone interact. energy: 3.785 local terms energy: -119.746584 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -35.955 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: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -418.032504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.032504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.497364 (E_RNA) where: Base-Base interactions energy: -318.516 where: short stacking energy: -115.259 Base-Backbone interact. energy: 1.436 local terms energy: -106.418029 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -26.112 Dist. restrs. and SS energy: 5.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -585.083829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.083829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.183471 (E_RNA) where: Base-Base interactions energy: -414.201 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.042 local terms energy: -170.940741 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -30.800 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -24.811 tors. eta vs tors. theta energy: -50.536 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: 393 Temperature: 0.950000 Total energy: -569.686255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.686255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.757172 (E_RNA) where: Base-Base interactions energy: -410.900 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.041 local terms energy: -159.776512 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -28.424 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.960 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -561.784454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.784454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.059142 (E_RNA) where: Base-Base interactions energy: -400.078 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.002 local terms energy: -161.979457 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -48.431 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -564.558405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.558405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.750910 (E_RNA) where: Base-Base interactions energy: -403.211 where: short stacking energy: -159.133 Base-Backbone interact. energy: -0.005 local terms energy: -161.534057 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -523.868915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.868915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.363236 (E_RNA) where: Base-Base interactions energy: -384.937 where: short stacking energy: -149.404 Base-Backbone interact. energy: 1.015 local terms energy: -140.441081 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -39.495 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: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -480.271969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.271969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.478757 (E_RNA) where: Base-Base interactions energy: -359.236 where: short stacking energy: -138.602 Base-Backbone interact. energy: 2.715 local terms energy: -125.957371 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 2.207 (S_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: 393 Temperature: 1.200000 Total energy: -499.745477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.745477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.228377 (E_RNA) where: Base-Base interactions energy: -376.623 where: short stacking energy: -144.784 Base-Backbone interact. energy: 3.791 local terms energy: -127.396297 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -17.131 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -34.479 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: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -479.876696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.876696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.451765 (E_RNA) where: Base-Base interactions energy: -355.330 where: short stacking energy: -136.202 Base-Backbone interact. energy: 0.223 local terms energy: -125.344393 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -35.901 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: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -448.218498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.218498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.291717 (E_RNA) where: Base-Base interactions energy: -333.939 where: short stacking energy: -127.277 Base-Backbone interact. energy: 0.778 local terms energy: -120.130510 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 5.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -419.616667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.616667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.745703 (E_RNA) where: Base-Base interactions energy: -308.972 where: short stacking energy: -117.633 Base-Backbone interact. energy: 3.199 local terms energy: -117.972219 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -25.017 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: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -582.918439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.918439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.377906 (E_RNA) where: Base-Base interactions energy: -417.091 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.026 local terms energy: -166.260624 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -31.830 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -50.483 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: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -575.065864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.065864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.135896 (E_RNA) where: Base-Base interactions energy: -408.844 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.000 local terms energy: -166.291312 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -46.181 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -571.299388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.299388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.542238 (E_RNA) where: Base-Base interactions energy: -407.578 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.046 local terms energy: -163.918325 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -47.835 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: 394 Temperature: 1.050000 Total energy: -555.553900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.553900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.648595 (E_RNA) where: Base-Base interactions energy: -402.374 where: short stacking energy: -156.332 Base-Backbone interact. energy: -0.001 local terms energy: -153.272885 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -48.208 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -478.655953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.655953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.951312 (E_RNA) where: Base-Base interactions energy: -355.499 where: short stacking energy: -136.504 Base-Backbone interact. energy: -0.453 local terms energy: -127.999131 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -33.657 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -511.894585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.894585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.621243 (E_RNA) where: Base-Base interactions energy: -382.375 where: short stacking energy: -142.077 Base-Backbone interact. energy: -0.673 local terms energy: -129.572844 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -497.216305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.216305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.502289 (E_RNA) where: Base-Base interactions energy: -363.420 where: short stacking energy: -127.477 Base-Backbone interact. energy: -0.949 local terms energy: -134.132932 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -489.107847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.107847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343283 (E_RNA) where: Base-Base interactions energy: -360.338 where: short stacking energy: -139.376 Base-Backbone interact. energy: 2.495 local terms energy: -131.499799 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -441.516634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.516634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.189785 (E_RNA) where: Base-Base interactions energy: -330.976 where: short stacking energy: -123.382 Base-Backbone interact. energy: -0.415 local terms energy: -112.798662 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -27.863 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 2.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -413.828326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.828326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.513346 (E_RNA) where: Base-Base interactions energy: -292.415 where: short stacking energy: -101.448 Base-Backbone interact. energy: 3.101 local terms energy: -127.199636 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -21.968 tors. eta vs tors. theta energy: -29.837 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: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -579.602420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.602420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.013727 (E_RNA) where: Base-Base interactions energy: -415.447 where: short stacking energy: -167.597 Base-Backbone interact. energy: -0.003 local terms energy: -164.563872 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -51.108 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -571.735989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.735989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.903123 (E_RNA) where: Base-Base interactions energy: -405.045 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.007 local terms energy: -166.851618 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -50.413 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: 2 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -573.805591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.805591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.123003 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -166.147 Base-Backbone interact. energy: -0.001 local terms energy: -162.866300 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -50.492 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -556.140814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.140814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190846 (E_RNA) where: Base-Base interactions energy: -398.850 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.009 local terms energy: -158.321996 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -46.733 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -485.975522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.975522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.545080 (E_RNA) where: Base-Base interactions energy: -361.832 where: short stacking energy: -135.155 Base-Backbone interact. energy: 3.031 local terms energy: -128.744572 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -491.158270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.158270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.600869 (E_RNA) where: Base-Base interactions energy: -371.421 where: short stacking energy: -138.228 Base-Backbone interact. energy: 0.508 local terms energy: -120.687811 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -8.971 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -499.816740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.816740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.948219 (E_RNA) where: Base-Base interactions energy: -370.536 where: short stacking energy: -138.619 Base-Backbone interact. energy: 1.596 local terms energy: -132.008433 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -35.987 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -483.339632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.339632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.473259 (E_RNA) where: Base-Base interactions energy: -353.488 where: short stacking energy: -134.748 Base-Backbone interact. energy: 1.069 local terms energy: -131.066781 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -27.934 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -445.716040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.716040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.723911 (E_RNA) where: Base-Base interactions energy: -331.599 where: short stacking energy: -125.306 Base-Backbone interact. energy: 3.644 local terms energy: -122.769549 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 5.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -392.746451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.746451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.159592 (E_RNA) where: Base-Base interactions energy: -295.658 where: short stacking energy: -108.816 Base-Backbone interact. energy: 5.510 local terms energy: -114.770101 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -16.731 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 10.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -581.572415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.572415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130115 (E_RNA) where: Base-Base interactions energy: -421.791 where: short stacking energy: -160.540 Base-Backbone interact. energy: -0.039 local terms energy: -160.300578 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -48.729 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: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -575.298133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.298133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.621611 (E_RNA) where: Base-Base interactions energy: -409.681 where: short stacking energy: -165.854 Base-Backbone interact. energy: -0.001 local terms energy: -165.939485 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -48.590 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -564.778296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.778296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.839118 (E_RNA) where: Base-Base interactions energy: -407.570 where: short stacking energy: -156.611 Base-Backbone interact. energy: -0.001 local terms energy: -157.267728 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -28.716 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -46.090 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -561.683271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.683271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.195609 (E_RNA) where: Base-Base interactions energy: -407.652 where: short stacking energy: -165.406 Base-Backbone interact. energy: -0.217 local terms energy: -154.326678 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -49.783 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: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -486.468660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.468660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.938487 (E_RNA) where: Base-Base interactions energy: -358.881 where: short stacking energy: -139.178 Base-Backbone interact. energy: 1.239 local terms energy: -130.297405 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -39.138 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: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -509.299306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.299306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.411360 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -131.549 Base-Backbone interact. energy: -0.619 local terms energy: -134.721637 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -489.892614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.892614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.101170 (E_RNA) where: Base-Base interactions energy: -373.479 where: short stacking energy: -141.381 Base-Backbone interact. energy: 0.080 local terms energy: -116.702924 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -16.496 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -497.578551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.578551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.055361 (E_RNA) where: Base-Base interactions energy: -362.778 where: short stacking energy: -135.064 Base-Backbone interact. energy: 2.105 local terms energy: -137.382319 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -21.988 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -38.067 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -432.507638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.507638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.351883 (E_RNA) where: Base-Base interactions energy: -333.401 where: short stacking energy: -120.533 Base-Backbone interact. energy: 3.038 local terms energy: -104.988811 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 2.844 (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: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -394.699136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.699136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.409374 (E_RNA) where: Base-Base interactions energy: -287.337 where: short stacking energy: -112.186 Base-Backbone interact. energy: -1.583 local terms energy: -111.489576 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -19.021 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 5.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -581.841483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.841483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.917245 (E_RNA) where: Base-Base interactions energy: -421.334 where: short stacking energy: -163.929 Base-Backbone interact. energy: -0.368 local terms energy: -160.215180 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -573.560740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.560740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.795794 (E_RNA) where: Base-Base interactions energy: -419.806 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.000 local terms energy: -153.989012 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -574.706995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.706995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.047756 (E_RNA) where: Base-Base interactions energy: -416.518 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.021 local terms energy: -158.509093 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -50.869 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: 397 Temperature: 1.050000 Total energy: -550.749905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.749905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.255930 (E_RNA) where: Base-Base interactions energy: -395.224 where: short stacking energy: -154.226 Base-Backbone interact. energy: -0.289 local terms energy: -155.743346 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -46.063 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -494.228865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.228865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.560544 (E_RNA) where: Base-Base interactions energy: -358.623 where: short stacking energy: -134.478 Base-Backbone interact. energy: 2.269 local terms energy: -139.206823 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -29.316 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -36.060 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: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -495.824373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.824373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.958860 (E_RNA) where: Base-Base interactions energy: -360.984 where: short stacking energy: -136.507 Base-Backbone interact. energy: 0.067 local terms energy: -135.042268 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -38.475 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: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -480.335787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.335787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.639012 (E_RNA) where: Base-Base interactions energy: -351.071 where: short stacking energy: -133.411 Base-Backbone interact. energy: 0.106 local terms energy: -133.673876 where: bonds (distance) C4'-P energy: -23.433 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 4.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -478.228707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.228707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.411687 (E_RNA) where: Base-Base interactions energy: -350.500 where: short stacking energy: -124.408 Base-Backbone interact. energy: 5.126 local terms energy: -137.036850 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -444.749244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.749244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.712435 (E_RNA) where: Base-Base interactions energy: -324.947 where: short stacking energy: -115.715 Base-Backbone interact. energy: 0.473 local terms energy: -123.238338 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -24.427 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -31.656 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -405.219870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.219870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.093453 (E_RNA) where: Base-Base interactions energy: -299.950 where: short stacking energy: -115.002 Base-Backbone interact. energy: 0.077 local terms energy: -108.220858 where: bonds (distance) C4'-P energy: -17.894 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -28.058 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -592.828557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.828557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.986055 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -169.910 Base-Backbone interact. energy: -0.003 local terms energy: -167.857891 where: bonds (distance) C4'-P energy: -30.143 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -35.769 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -49.600 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -564.108458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.108458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.317976 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -163.518 Base-Backbone interact. energy: -0.004 local terms energy: -153.118226 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -47.556 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: 398 Temperature: 1.000000 Total energy: -562.556521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.556521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.691187 (E_RNA) where: Base-Base interactions energy: -400.570 where: short stacking energy: -154.889 Base-Backbone interact. energy: -0.044 local terms energy: -162.077980 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -562.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.969046 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.607 local terms energy: -158.412347 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -489.764099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.764099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.869549 (E_RNA) where: Base-Base interactions energy: -362.490 where: short stacking energy: -132.787 Base-Backbone interact. energy: -0.213 local terms energy: -127.166499 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -463.993114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.993114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.046590 (E_RNA) where: Base-Base interactions energy: -348.898 where: short stacking energy: -122.235 Base-Backbone interact. energy: 1.789 local terms energy: -118.047212 where: bonds (distance) C4'-P energy: -17.410 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.613 tors. eta vs tors. theta energy: -30.206 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -485.448231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.448231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.864889 (E_RNA) where: Base-Base interactions energy: -345.844 where: short stacking energy: -130.103 Base-Backbone interact. energy: -0.341 local terms energy: -140.679925 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -499.555251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.555251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.837355 (E_RNA) where: Base-Base interactions energy: -361.690 where: short stacking energy: -131.751 Base-Backbone interact. energy: -0.587 local terms energy: -138.561031 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -438.799761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.799761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.024654 (E_RNA) where: Base-Base interactions energy: -328.823 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.395 local terms energy: -113.806288 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 4.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -400.182455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.182455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.560973 (E_RNA) where: Base-Base interactions energy: -297.582 where: short stacking energy: -118.156 Base-Backbone interact. energy: 0.785 local terms energy: -107.764174 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 4.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -590.287170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.287170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.841740 (E_RNA) where: Base-Base interactions energy: -419.246 where: short stacking energy: -169.320 Base-Backbone interact. energy: -0.241 local terms energy: -171.354018 where: bonds (distance) C4'-P energy: -28.382 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -51.168 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: 399 Temperature: 0.950000 Total energy: -567.427921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.427921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580450 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.000 local terms energy: -164.964437 where: bonds (distance) C4'-P energy: -31.158 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.504 tors. eta vs tors. theta energy: -46.300 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: 399 Temperature: 1.000000 Total energy: -563.639312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.639312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.133527 (E_RNA) where: Base-Base interactions energy: -412.292 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.004 local terms energy: -151.895729 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -47.787 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -541.067661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.067661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.381593 (E_RNA) where: Base-Base interactions energy: -398.050 where: short stacking energy: -154.832 Base-Backbone interact. energy: -0.131 local terms energy: -143.201464 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -28.788 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -44.701 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: 5 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -513.853458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.853458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.901782 (E_RNA) where: Base-Base interactions energy: -380.001 where: short stacking energy: -141.738 Base-Backbone interact. energy: -0.113 local terms energy: -134.788514 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -35.759 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: 399 Temperature: 1.150000 Total energy: -484.623738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.623738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.584085 (E_RNA) where: Base-Base interactions energy: -355.896 where: short stacking energy: -131.531 Base-Backbone interact. energy: 0.680 local terms energy: -131.367363 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -32.483 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -499.800297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.800297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.549421 (E_RNA) where: Base-Base interactions energy: -369.884 where: short stacking energy: -140.591 Base-Backbone interact. energy: 0.359 local terms energy: -131.024104 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -492.468393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.468393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980210 (E_RNA) where: Base-Base interactions energy: -362.869 where: short stacking energy: -136.655 Base-Backbone interact. energy: -0.328 local terms energy: -129.783932 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -39.391 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: 9 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -443.588985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.588985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.997939 (E_RNA) where: Base-Base interactions energy: -337.953 where: short stacking energy: -116.660 Base-Backbone interact. energy: 0.596 local terms energy: -111.318782 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -384.960740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.960740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.635382 (E_RNA) where: Base-Base interactions energy: -297.547 where: short stacking energy: -107.230 Base-Backbone interact. energy: 1.025 local terms energy: -94.112823 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 5.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -583.303559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.303559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.577361 (E_RNA) where: Base-Base interactions energy: -418.655 where: short stacking energy: -167.072 Base-Backbone interact. energy: -0.041 local terms energy: -166.522729 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -573.857287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.857287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.046750 (E_RNA) where: Base-Base interactions energy: -407.452 where: short stacking energy: -159.792 Base-Backbone interact. energy: -0.239 local terms energy: -166.355838 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -52.908 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -563.976323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.976323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.058144 (E_RNA) where: Base-Base interactions energy: -409.584 where: short stacking energy: -155.278 Base-Backbone interact. energy: -0.260 local terms energy: -154.355803 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -46.813 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -538.297859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.297859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.599596 (E_RNA) where: Base-Base interactions energy: -386.208 where: short stacking energy: -150.998 Base-Backbone interact. energy: -0.083 local terms energy: -152.307731 where: bonds (distance) C4'-P energy: -32.863 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -45.206 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: 5 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -510.088824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.088824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.761384 (E_RNA) where: Base-Base interactions energy: -372.119 where: short stacking energy: -143.265 Base-Backbone interact. energy: 0.400 local terms energy: -139.220018 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -21.193 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -477.080962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.080962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.180165 (E_RNA) where: Base-Base interactions energy: -342.058 where: short stacking energy: -120.718 Base-Backbone interact. energy: 0.432 local terms energy: -138.145780 where: bonds (distance) C4'-P energy: -28.045 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -37.810 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -499.643391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.643391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.356717 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -132.673 Base-Backbone interact. energy: 1.016 local terms energy: -133.180411 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -26.463 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -467.821961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.821961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.607506 (E_RNA) where: Base-Base interactions energy: -338.422 where: short stacking energy: -119.867 Base-Backbone interact. energy: -0.498 local terms energy: -129.812844 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -425.685421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.685421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.764793 (E_RNA) where: Base-Base interactions energy: -311.945 where: short stacking energy: -120.282 Base-Backbone interact. energy: -0.278 local terms energy: -121.541793 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -391.187463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.187463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.227645 (E_RNA) where: Base-Base interactions energy: -296.024 where: short stacking energy: -107.965 Base-Backbone interact. energy: 4.467 local terms energy: -105.670349 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 6.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -580.210381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.210381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.321503 (E_RNA) where: Base-Base interactions energy: -417.397 where: short stacking energy: -169.567 Base-Backbone interact. energy: -0.247 local terms energy: -162.676712 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -559.798499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.798499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.028512 (E_RNA) where: Base-Base interactions energy: -403.631 where: short stacking energy: -155.225 Base-Backbone interact. energy: -0.252 local terms energy: -156.145378 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -28.385 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -567.954021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.646728 (E_RNA) where: Base-Base interactions energy: -398.054 where: short stacking energy: -155.152 Base-Backbone interact. energy: -0.122 local terms energy: -170.470868 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -36.530 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -552.156562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.156562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359631 (E_RNA) where: Base-Base interactions energy: -404.814 where: short stacking energy: -159.888 Base-Backbone interact. energy: 0.015 local terms energy: -147.560699 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -505.727148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.727148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.648304 (E_RNA) where: Base-Base interactions energy: -370.976 where: short stacking energy: -140.242 Base-Backbone interact. energy: -1.116 local terms energy: -134.556264 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -38.988 Dist. restrs. and SS energy: 0.921 (S_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: -467.668574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.668574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.030472 (E_RNA) where: Base-Base interactions energy: -345.848 where: short stacking energy: -131.499 Base-Backbone interact. energy: 0.864 local terms energy: -125.046142 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -492.170426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.170426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.414666 (E_RNA) where: Base-Base interactions energy: -352.719 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.699 local terms energy: -141.290122 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -465.462554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.462554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.512274 (E_RNA) where: Base-Base interactions energy: -355.781 where: short stacking energy: -134.904 Base-Backbone interact. energy: -0.852 local terms energy: -112.469559 where: bonds (distance) C4'-P energy: -17.616 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.590 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -473.412142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.412142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.880533 (E_RNA) where: Base-Base interactions energy: -353.467 where: short stacking energy: -126.227 Base-Backbone interact. energy: 1.725 local terms energy: -122.139124 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -34.958 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: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -393.500060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.500060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.128332 (E_RNA) where: Base-Base interactions energy: -286.593 where: short stacking energy: -102.732 Base-Backbone interact. energy: 2.596 local terms energy: -114.132090 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -575.579086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.579086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855231 (E_RNA) where: Base-Base interactions energy: -412.902 where: short stacking energy: -163.190 Base-Backbone interact. energy: -0.002 local terms energy: -162.951346 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -49.499 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: 402 Temperature: 0.950000 Total energy: -551.696829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.696829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.453157 (E_RNA) where: Base-Base interactions energy: -404.779 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.016 local terms energy: -147.658415 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -30.769 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.548 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: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -559.171139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.171139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420130 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -159.522 Base-Backbone interact. energy: -0.071 local terms energy: -158.102386 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -49.305 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -548.941215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.941215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.497937 (E_RNA) where: Base-Base interactions energy: -403.263 where: short stacking energy: -152.497 Base-Backbone interact. energy: -0.090 local terms energy: -146.145465 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -502.378866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.378866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.764903 (E_RNA) where: Base-Base interactions energy: -372.470 where: short stacking energy: -141.386 Base-Backbone interact. energy: -0.032 local terms energy: -130.954459 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -28.261 flat angles C4'-P-C4' energy: -29.801 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -478.380590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.380590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.230490 (E_RNA) where: Base-Base interactions energy: -345.309 where: short stacking energy: -121.617 Base-Backbone interact. energy: 1.518 local terms energy: -136.438824 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -513.602991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.602991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830958 (E_RNA) where: Base-Base interactions energy: -373.924 where: short stacking energy: -134.242 Base-Backbone interact. energy: -1.297 local terms energy: -139.751402 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -468.839183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.839183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.830528 (E_RNA) where: Base-Base interactions energy: -343.819 where: short stacking energy: -129.768 Base-Backbone interact. energy: 1.495 local terms energy: -131.198270 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -35.931 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -484.721495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.721495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.192752 (E_RNA) where: Base-Base interactions energy: -344.101 where: short stacking energy: -126.174 Base-Backbone interact. energy: -0.682 local terms energy: -140.410044 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -23.904 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -34.823 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: 10, replica: 1 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -355.520944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.520944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.972278 (E_RNA) where: Base-Base interactions energy: -261.033 where: short stacking energy: -95.956 Base-Backbone interact. energy: 2.397 local terms energy: -109.336976 where: bonds (distance) C4'-P energy: -25.477 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 12.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -578.128825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.128825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.393779 (E_RNA) where: Base-Base interactions energy: -418.286 where: short stacking energy: -162.558 Base-Backbone interact. energy: -0.002 local terms energy: -160.793781 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.265 (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: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -571.094700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.094700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.381866 (E_RNA) where: Base-Base interactions energy: -411.873 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.043 local terms energy: -159.944355 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -49.621 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -570.749512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.749512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.208540 (E_RNA) where: Base-Base interactions energy: -412.507 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.008 local terms energy: -161.300670 where: bonds (distance) C4'-P energy: -31.891 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -541.484261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.484261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.566815 (E_RNA) where: Base-Base interactions energy: -391.098 where: short stacking energy: -152.070 Base-Backbone interact. energy: -0.006 local terms energy: -150.462737 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -504.495820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.495820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.669759 (E_RNA) where: Base-Base interactions energy: -362.170 where: short stacking energy: -137.458 Base-Backbone interact. energy: -0.078 local terms energy: -142.421709 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -524.840111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.840111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.025360 (E_RNA) where: Base-Base interactions energy: -378.961 where: short stacking energy: -140.687 Base-Backbone interact. energy: -0.646 local terms energy: -147.418181 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -39.730 Dist. restrs. and SS energy: 2.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -473.456870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.456870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.506538 (E_RNA) where: Base-Base interactions energy: -360.541 where: short stacking energy: -140.559 Base-Backbone interact. energy: -0.576 local terms energy: -114.389344 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 2.050 (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: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -468.803321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.803321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.741678 (E_RNA) where: Base-Base interactions energy: -362.026 where: short stacking energy: -129.184 Base-Backbone interact. energy: 0.640 local terms energy: -109.356003 where: bonds (distance) C4'-P energy: -14.838 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -34.052 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: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -458.889725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.889725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.270965 (E_RNA) where: Base-Base interactions energy: -343.981 where: short stacking energy: -118.895 Base-Backbone interact. energy: 0.618 local terms energy: -117.907959 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 2.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -355.393020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.393020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.729469 (E_RNA) where: Base-Base interactions energy: -258.915 where: short stacking energy: -93.254 Base-Backbone interact. energy: -0.718 local terms energy: -104.096840 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -27.810 Dist. restrs. and SS energy: 8.336 (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: 404 Temperature: 0.900000 Total energy: -576.268502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.268502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.764138 (E_RNA) where: Base-Base interactions energy: -415.083 where: short stacking energy: -170.381 Base-Backbone interact. energy: -0.218 local terms energy: -161.915345 where: bonds (distance) C4'-P energy: -29.564 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -572.175240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.175240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515301 (E_RNA) where: Base-Base interactions energy: -404.855 where: short stacking energy: -157.939 Base-Backbone interact. energy: -0.158 local terms energy: -167.741544 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -555.314500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.314500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.324777 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -154.671 Base-Backbone interact. energy: -0.165 local terms energy: -154.563767 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -48.896 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -567.079289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.079289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.236493 (E_RNA) where: Base-Base interactions energy: -401.954 where: short stacking energy: -157.390 Base-Backbone interact. energy: -0.051 local terms energy: -165.324283 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -34.419 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -509.538481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.538481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.977104 (E_RNA) where: Base-Base interactions energy: -378.155 where: short stacking energy: -140.371 Base-Backbone interact. energy: 0.765 local terms energy: -132.587361 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -24.425 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -524.437887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.437887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.950950 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -140.717 Base-Backbone interact. energy: -2.141 local terms energy: -150.249383 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -32.675 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 2.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -492.421686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.778694 (E_RNA) where: Base-Base interactions energy: -361.068 where: short stacking energy: -135.920 Base-Backbone interact. energy: -0.048 local terms energy: -131.663474 where: bonds (distance) C4'-P energy: -14.198 bonds (distance) P-C4' energy: -32.347 flat angles C4'-P-C4' energy: -27.696 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -457.643575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.643575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.093917 (E_RNA) where: Base-Base interactions energy: -329.423 where: short stacking energy: -123.357 Base-Backbone interact. energy: -0.389 local terms energy: -129.281731 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -32.236 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -455.911539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.911539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.013622 (E_RNA) where: Base-Base interactions energy: -336.229 where: short stacking energy: -117.706 Base-Backbone interact. energy: -0.225 local terms energy: -122.559439 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 3.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -381.337959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.337959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.350138 (E_RNA) where: Base-Base interactions energy: -281.344 where: short stacking energy: -100.110 Base-Backbone interact. energy: 2.643 local terms energy: -108.648706 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 6.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -576.948982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.296120 (E_RNA) where: Base-Base interactions energy: -415.603 where: short stacking energy: -165.620 Base-Backbone interact. energy: -0.788 local terms energy: -160.945464 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -31.365 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -559.044140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.262171 (E_RNA) where: Base-Base interactions energy: -398.276 where: short stacking energy: -154.345 Base-Backbone interact. energy: -0.001 local terms energy: -160.984924 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -49.683 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -569.604061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.604061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.348894 (E_RNA) where: Base-Base interactions energy: -414.426 where: short stacking energy: -169.578 Base-Backbone interact. energy: -0.001 local terms energy: -155.921523 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -530.069336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.069336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.155273 (E_RNA) where: Base-Base interactions energy: -384.640 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.759 local terms energy: -144.756287 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -36.955 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -546.335889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.335889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.628188 (E_RNA) where: Base-Base interactions energy: -389.885 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.004 local terms energy: -156.738630 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -518.770064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.770064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.410401 (E_RNA) where: Base-Base interactions energy: -379.431 where: short stacking energy: -141.479 Base-Backbone interact. energy: -0.305 local terms energy: -139.674654 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -35.630 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: 7, replica: 4 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -497.568811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.568811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.026789 (E_RNA) where: Base-Base interactions energy: -365.647 where: short stacking energy: -136.374 Base-Backbone interact. energy: -0.763 local terms energy: -131.617007 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -487.401506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.401506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.284488 (E_RNA) where: Base-Base interactions energy: -353.750 where: short stacking energy: -132.604 Base-Backbone interact. energy: -1.094 local terms energy: -134.441310 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -448.687026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.687026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.798413 (E_RNA) where: Base-Base interactions energy: -336.049 where: short stacking energy: -120.992 Base-Backbone interact. energy: -0.987 local terms energy: -112.762240 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -28.740 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -380.209943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.209943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.817894 (E_RNA) where: Base-Base interactions energy: -273.914 where: short stacking energy: -103.537 Base-Backbone interact. energy: -0.502 local terms energy: -110.401652 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -23.576 Dist. restrs. and SS energy: 4.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -567.637045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.637045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.703844 (E_RNA) where: Base-Base interactions energy: -411.547 where: short stacking energy: -165.223 Base-Backbone interact. energy: -0.045 local terms energy: -156.112148 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -46.391 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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -575.995104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.995104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.256783 (E_RNA) where: Base-Base interactions energy: -405.003 where: short stacking energy: -160.722 Base-Backbone interact. energy: -0.004 local terms energy: -171.308977 where: bonds (distance) C4'-P energy: -30.820 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.262 (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: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -564.710197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.710197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.941615 (E_RNA) where: Base-Base interactions energy: -405.595 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.376 local terms energy: -158.970356 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -46.262 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -515.158630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.158630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.326746 (E_RNA) where: Base-Base interactions energy: -384.667 where: short stacking energy: -147.058 Base-Backbone interact. energy: 5.013 local terms energy: -135.672701 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -553.860881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.860881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.043657 (E_RNA) where: Base-Base interactions energy: -399.508 where: short stacking energy: -155.986 Base-Backbone interact. energy: -0.123 local terms energy: -155.168279 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -510.992743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.992743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.694668 (E_RNA) where: Base-Base interactions energy: -375.949 where: short stacking energy: -141.318 Base-Backbone interact. energy: -0.061 local terms energy: -137.684023 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -20.581 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 2.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -494.079961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.587596 (E_RNA) where: Base-Base interactions energy: -361.307 where: short stacking energy: -132.263 Base-Backbone interact. energy: 0.730 local terms energy: -134.009942 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -25.145 tors. eta vs tors. theta energy: -36.366 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: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -491.894152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.894152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.417146 (E_RNA) where: Base-Base interactions energy: -366.620 where: short stacking energy: -133.805 Base-Backbone interact. energy: 1.094 local terms energy: -127.891052 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -35.353 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -383.638745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.638745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.476709 (E_RNA) where: Base-Base interactions energy: -295.808 where: short stacking energy: -109.638 Base-Backbone interact. energy: -0.115 local terms energy: -96.554238 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -15.949 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -22.185 Dist. restrs. and SS energy: 8.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -422.516146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.516146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.547515 (E_RNA) where: Base-Base interactions energy: -325.379 where: short stacking energy: -122.405 Base-Backbone interact. energy: 1.413 local terms energy: -104.581988 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 6.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -581.493190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.493190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.643924 (E_RNA) where: Base-Base interactions energy: -420.358 where: short stacking energy: -171.883 Base-Backbone interact. energy: -0.004 local terms energy: -161.282028 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -50.366 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -577.499350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.499350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.942788 (E_RNA) where: Base-Base interactions energy: -423.978 where: short stacking energy: -171.149 Base-Backbone interact. energy: -0.001 local terms energy: -156.724367 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -26.099 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -566.116739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.116739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.442286 (E_RNA) where: Base-Base interactions energy: -400.609 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.006 local terms energy: -165.827935 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -561.764298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.764298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.352995 (E_RNA) where: Base-Base interactions energy: -403.233 where: short stacking energy: -156.946 Base-Backbone interact. energy: -0.001 local terms energy: -159.994616 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -34.240 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -513.504418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.504418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.078886 (E_RNA) where: Base-Base interactions energy: -370.660 where: short stacking energy: -138.401 Base-Backbone interact. energy: 0.036 local terms energy: -143.454658 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -37.310 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: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -509.663792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.663792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.037568 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -135.073 Base-Backbone interact. energy: 0.303 local terms energy: -133.950769 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -39.496 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: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -508.833912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.833912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.594776 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -131.900 Base-Backbone interact. energy: -0.266 local terms energy: -139.557874 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -38.084 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: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -499.765577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.765577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.857369 (E_RNA) where: Base-Base interactions energy: -357.845 where: short stacking energy: -134.879 Base-Backbone interact. energy: -1.294 local terms energy: -141.718740 where: bonds (distance) C4'-P energy: -31.065 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -36.357 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -379.813392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.813392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.880964 (E_RNA) where: Base-Base interactions energy: -288.344 where: short stacking energy: -95.356 Base-Backbone interact. energy: 2.773 local terms energy: -99.310117 where: bonds (distance) C4'-P energy: -19.960 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -6.506 tors. eta vs tors. theta energy: -25.499 Dist. restrs. and SS energy: 5.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -388.751296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.751296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.846793 (E_RNA) where: Base-Base interactions energy: -290.652 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.608 local terms energy: -101.586552 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -28.574 Dist. restrs. and SS energy: 4.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -579.643508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.643508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.729250 (E_RNA) where: Base-Base interactions energy: -416.499 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.000 local terms energy: -165.297073 where: bonds (distance) C4'-P energy: -30.307 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -50.955 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -570.732601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.732601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.929504 (E_RNA) where: Base-Base interactions energy: -415.833 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.001 local terms energy: -155.107894 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.305 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -566.723053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.723053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.885652 (E_RNA) where: Base-Base interactions energy: -404.573 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.167 local terms energy: -162.145762 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -33.357 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -557.033098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.033098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.442393 (E_RNA) where: Base-Base interactions energy: -407.053 where: short stacking energy: -165.571 Base-Backbone interact. energy: -0.002 local terms energy: -150.434529 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -522.584793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.584793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.111313 (E_RNA) where: Base-Base interactions energy: -379.803 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.248 local terms energy: -143.060140 where: bonds (distance) C4'-P energy: -27.786 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -40.489 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: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -499.995347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.995347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.999101 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -141.295 Base-Backbone interact. energy: 3.568 local terms energy: -139.211273 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -27.525 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -41.159 Dist. restrs. and SS energy: 3.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -496.764785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.764785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.293909 (E_RNA) where: Base-Base interactions energy: -366.314 where: short stacking energy: -139.228 Base-Backbone interact. energy: 0.045 local terms energy: -132.025630 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -492.998171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.998171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.618769 (E_RNA) where: Base-Base interactions energy: -359.867 where: short stacking energy: -137.917 Base-Backbone interact. energy: 3.047 local terms energy: -137.798793 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.695 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -399.957287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.957287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.075466 (E_RNA) where: Base-Base interactions energy: -284.728 where: short stacking energy: -112.703 Base-Backbone interact. energy: 1.108 local terms energy: -122.455463 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 6.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -372.674449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.674449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.213448 (E_RNA) where: Base-Base interactions energy: -264.611 where: short stacking energy: -94.742 Base-Backbone interact. energy: -0.840 local terms energy: -116.762439 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -25.721 Dist. restrs. and SS energy: 9.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -587.095186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.280931 (E_RNA) where: Base-Base interactions energy: -424.572 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.212 local terms energy: -163.153981 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -576.066415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.066415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.289122 (E_RNA) where: Base-Base interactions energy: -405.464 where: short stacking energy: -162.368 Base-Backbone interact. energy: -0.068 local terms energy: -170.757369 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -47.706 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -575.103272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.103272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.168953 (E_RNA) where: Base-Base interactions energy: -410.764 where: short stacking energy: -163.324 Base-Backbone interact. energy: 0.245 local terms energy: -164.649985 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -49.743 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: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -518.549086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.549086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.627221 (E_RNA) where: Base-Base interactions energy: -375.036 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.039 local terms energy: -143.552907 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -35.965 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: 6 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -543.852853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.852853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.022116 (E_RNA) where: Base-Base interactions energy: -390.796 where: short stacking energy: -154.436 Base-Backbone interact. energy: -0.124 local terms energy: -153.283508 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -30.913 flat angles P-C4'-P energy: -24.043 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -516.904511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.904511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.229305 (E_RNA) where: Base-Base interactions energy: -371.387 where: short stacking energy: -145.907 Base-Backbone interact. energy: 0.799 local terms energy: -147.641438 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -30.361 flat angles P-C4'-P energy: -25.758 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -494.079662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.079662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.034549 (E_RNA) where: Base-Base interactions energy: -366.625 where: short stacking energy: -137.824 Base-Backbone interact. energy: -0.670 local terms energy: -127.740318 where: bonds (distance) C4'-P energy: -24.246 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -471.696501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.696501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.095134 (E_RNA) where: Base-Base interactions energy: -349.468 where: short stacking energy: -128.799 Base-Backbone interact. energy: 0.337 local terms energy: -125.523021 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -412.780566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.780566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.389335 (E_RNA) where: Base-Base interactions energy: -307.568 where: short stacking energy: -112.417 Base-Backbone interact. energy: -0.658 local terms energy: -110.163112 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.148 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -22.395 Dist. restrs. and SS energy: 5.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -389.696581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.696581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.382439 (E_RNA) where: Base-Base interactions energy: -284.531 where: short stacking energy: -111.270 Base-Backbone interact. energy: 1.679 local terms energy: -112.530913 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 5.686 (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: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -583.034378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.034378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.203642 (E_RNA) where: Base-Base interactions energy: -418.094 where: short stacking energy: -166.381 Base-Backbone interact. energy: -0.001 local terms energy: -165.595874 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.420 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -571.680989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.680989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.207219 (E_RNA) where: Base-Base interactions energy: -417.242 where: short stacking energy: -170.831 Base-Backbone interact. energy: -0.007 local terms energy: -156.650342 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -21.807 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -524.364777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.364777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.470814 (E_RNA) where: Base-Base interactions energy: -388.251 where: short stacking energy: -150.088 Base-Backbone interact. energy: 1.944 local terms energy: -138.163928 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -36.524 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -561.833433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.959314 (E_RNA) where: Base-Base interactions energy: -402.493 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.002 local terms energy: -159.464030 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -46.281 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -548.342994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.342994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.589215 (E_RNA) where: Base-Base interactions energy: -393.614 where: short stacking energy: -154.324 Base-Backbone interact. energy: 0.713 local terms energy: -155.687799 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -513.136021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.136021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.523949 (E_RNA) where: Base-Base interactions energy: -372.482 where: short stacking energy: -139.420 Base-Backbone interact. energy: 0.875 local terms energy: -141.916248 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -501.781818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.781818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.838510 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -137.920 Base-Backbone interact. energy: 1.663 local terms energy: -130.273309 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -36.069 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: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -485.657168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.657168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.025705 (E_RNA) where: Base-Base interactions energy: -353.637 where: short stacking energy: -133.111 Base-Backbone interact. energy: 0.603 local terms energy: -132.991786 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -396.971878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.971878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.006327 (E_RNA) where: Base-Base interactions energy: -287.213 where: short stacking energy: -111.788 Base-Backbone interact. energy: 0.693 local terms energy: -120.486461 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 10.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -410.419457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.419457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.874761 (E_RNA) where: Base-Base interactions energy: -303.229 where: short stacking energy: -106.247 Base-Backbone interact. energy: 0.760 local terms energy: -112.405594 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 4.455 (S_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: 411 Temperature: 0.900000 Total energy: -568.048074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.048074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.372937 (E_RNA) where: Base-Base interactions energy: -414.645 where: short stacking energy: -164.947 Base-Backbone interact. energy: -0.439 local terms energy: -154.678864 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.390 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -570.361932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.361932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.629660 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -164.513 Base-Backbone interact. energy: -0.001 local terms energy: -155.273867 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -35.345 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -47.880 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -523.363363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.506367 (E_RNA) where: Base-Base interactions energy: -384.037 where: short stacking energy: -147.004 Base-Backbone interact. energy: -0.203 local terms energy: -140.437556 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.325 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.172 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -552.126928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.126928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.399323 (E_RNA) where: Base-Base interactions energy: -398.866 where: short stacking energy: -155.355 Base-Backbone interact. energy: -0.279 local terms energy: -153.253761 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -545.580051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.580051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.085418 (E_RNA) where: Base-Base interactions energy: -387.752 where: short stacking energy: -148.596 Base-Backbone interact. energy: 0.198 local terms energy: -158.531430 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -23.534 tors. eta vs tors. theta energy: -45.108 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -504.680165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.680165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.088421 (E_RNA) where: Base-Base interactions energy: -373.111 where: short stacking energy: -141.801 Base-Backbone interact. energy: 0.290 local terms energy: -133.267168 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 1.408 (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: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -494.852824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.852824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.956239 (E_RNA) where: Base-Base interactions energy: -366.127 where: short stacking energy: -142.649 Base-Backbone interact. energy: 0.695 local terms energy: -130.524557 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -38.416 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: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -478.633542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.633542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.202354 (E_RNA) where: Base-Base interactions energy: -357.508 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.583 local terms energy: -122.749968 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 1.569 (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: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -405.287085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.287085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.882153 (E_RNA) where: Base-Base interactions energy: -290.297 where: short stacking energy: -106.606 Base-Backbone interact. energy: 5.354 local terms energy: -124.352742 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.218 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -406.330876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.330876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.172000 (E_RNA) where: Base-Base interactions energy: -301.193 where: short stacking energy: -105.459 Base-Backbone interact. energy: 0.189 local terms energy: -112.167988 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -23.635 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -29.024 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -577.412618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.412618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.549989 (E_RNA) where: Base-Base interactions energy: -420.168 where: short stacking energy: -168.325 Base-Backbone interact. energy: -0.002 local terms energy: -157.380437 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -51.322 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -578.609435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.018413 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -159.508 Base-Backbone interact. energy: -0.156 local terms energy: -165.901230 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -568.343641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.343641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.490127 (E_RNA) where: Base-Base interactions energy: -409.030 where: short stacking energy: -159.203 Base-Backbone interact. energy: -0.380 local terms energy: -159.735160 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -24.008 tors. eta vs tors. theta energy: -44.615 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -522.009214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.009214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.445410 (E_RNA) where: Base-Base interactions energy: -372.166 where: short stacking energy: -142.340 Base-Backbone interact. energy: 1.492 local terms energy: -152.494908 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -30.996 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -553.979430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.214760 (E_RNA) where: Base-Base interactions energy: -401.465 where: short stacking energy: -151.749 Base-Backbone interact. energy: -0.002 local terms energy: -152.748572 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -47.716 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -491.425545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.425545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.809553 (E_RNA) where: Base-Base interactions energy: -353.026 where: short stacking energy: -122.555 Base-Backbone interact. energy: -1.522 local terms energy: -139.261524 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 2.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -485.305999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.305999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.549736 (E_RNA) where: Base-Base interactions energy: -358.920 where: short stacking energy: -127.749 Base-Backbone interact. energy: -1.512 local terms energy: -129.117538 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -28.222 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -490.625937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.625937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991537 (E_RNA) where: Base-Base interactions energy: -359.661 where: short stacking energy: -141.734 Base-Backbone interact. energy: -0.738 local terms energy: -131.592826 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -37.465 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -402.358480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.358480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.092598 (E_RNA) where: Base-Base interactions energy: -309.864 where: short stacking energy: -111.679 Base-Backbone interact. energy: 4.325 local terms energy: -101.553432 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -26.756 Dist. restrs. and SS energy: 4.734 (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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -390.009484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.009484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.181392 (E_RNA) where: Base-Base interactions energy: -285.162 where: short stacking energy: -114.151 Base-Backbone interact. energy: 2.263 local terms energy: -112.283131 where: bonds (distance) C4'-P energy: -28.496 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -27.495 Dist. restrs. and SS energy: 5.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -581.930335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.930335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.093109 (E_RNA) where: Base-Base interactions energy: -424.227 where: short stacking energy: -171.078 Base-Backbone interact. energy: -0.102 local terms energy: -157.764131 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.373 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -567.755088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.755088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.228173 (E_RNA) where: Base-Base interactions energy: -412.313 where: short stacking energy: -166.452 Base-Backbone interact. energy: -0.005 local terms energy: -155.910715 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -48.587 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -567.131489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.131489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.305959 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -163.123 Base-Backbone interact. energy: 0.043 local terms energy: -156.521051 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -46.254 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: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -566.794438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.794438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.017566 (E_RNA) where: Base-Base interactions energy: -402.803 where: short stacking energy: -159.656 Base-Backbone interact. energy: -0.014 local terms energy: -164.200237 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -31.299 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -516.633065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.633065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.996822 (E_RNA) where: Base-Base interactions energy: -388.869 where: short stacking energy: -152.182 Base-Backbone interact. energy: -0.056 local terms energy: -128.071568 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -26.965 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -40.986 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: 6, replica: 4 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -490.059000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.059000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.677463 (E_RNA) where: Base-Base interactions energy: -359.260 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.243 local terms energy: -136.174414 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 5.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -481.938613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.938613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.730506 (E_RNA) where: Base-Base interactions energy: -351.933 where: short stacking energy: -119.936 Base-Backbone interact. energy: 2.087 local terms energy: -132.884371 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -30.086 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -483.704060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.704060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.381671 (E_RNA) where: Base-Base interactions energy: -360.327 where: short stacking energy: -135.547 Base-Backbone interact. energy: -0.398 local terms energy: -123.656516 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -34.890 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: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -402.713387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.713387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.462545 (E_RNA) where: Base-Base interactions energy: -300.355 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.797 local terms energy: -109.310589 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -31.084 Dist. restrs. and SS energy: 7.749 (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: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -371.414126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.414126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.054558 (E_RNA) where: Base-Base interactions energy: -266.971 where: short stacking energy: -101.582 Base-Backbone interact. energy: 2.412 local terms energy: -115.589373 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 8.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -577.013950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.013950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.078562 (E_RNA) where: Base-Base interactions energy: -420.970 where: short stacking energy: -165.628 Base-Backbone interact. energy: -0.001 local terms energy: -156.107187 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -50.150 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: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -573.746642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.746642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.904174 (E_RNA) where: Base-Base interactions energy: -410.501 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.002 local terms energy: -163.401550 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -31.906 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -48.180 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: 414 Temperature: 1.000000 Total energy: -564.356931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.614543 (E_RNA) where: Base-Base interactions energy: -408.041 where: short stacking energy: -158.971 Base-Backbone interact. energy: -0.042 local terms energy: -156.532354 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -48.580 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -554.487342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.487342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.758187 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -161.156 Base-Backbone interact. energy: 1.380 local terms energy: -148.422851 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -511.477575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.477575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.898810 (E_RNA) where: Base-Base interactions energy: -368.923 where: short stacking energy: -137.681 Base-Backbone interact. energy: 2.311 local terms energy: -145.525694 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -471.618124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.618124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.335454 (E_RNA) where: Base-Base interactions energy: -343.332 where: short stacking energy: -119.452 Base-Backbone interact. energy: -0.868 local terms energy: -131.135709 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -30.327 Dist. restrs. and SS energy: 3.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -512.936880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.936880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.423481 (E_RNA) where: Base-Base interactions energy: -370.132 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.382 local terms energy: -142.909442 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -37.610 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: 3 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -489.428467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.428467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.266699 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -139.859 Base-Backbone interact. energy: -1.130 local terms energy: -141.325693 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 5.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -359.927985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.927985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.300720 (E_RNA) where: Base-Base interactions energy: -269.523 where: short stacking energy: -87.231 Base-Backbone interact. energy: 1.813 local terms energy: -104.591160 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -13.526 Dist. restrs. and SS energy: 12.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -385.943688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.943688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.546777 (E_RNA) where: Base-Base interactions energy: -282.491 where: short stacking energy: -105.497 Base-Backbone interact. energy: -0.156 local terms energy: -108.900289 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -22.208 Dist. restrs. and SS energy: 5.603 (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: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -576.654632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.654632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.691031 (E_RNA) where: Base-Base interactions energy: -406.785 where: short stacking energy: -160.888 Base-Backbone interact. energy: -0.016 local terms energy: -169.889629 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -48.166 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -569.007158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.007158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.219337 (E_RNA) where: Base-Base interactions energy: -401.614 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.005 local terms energy: -167.600507 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -47.380 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -565.037209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.037209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.491567 (E_RNA) where: Base-Base interactions energy: -416.889 where: short stacking energy: -168.649 Base-Backbone interact. energy: -0.001 local terms energy: -148.601612 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -49.818 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: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -519.335660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.335660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.808212 (E_RNA) where: Base-Base interactions energy: -379.359 where: short stacking energy: -142.693 Base-Backbone interact. energy: 0.148 local terms energy: -140.596746 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -38.452 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: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -557.277609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.277609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558444 (E_RNA) where: Base-Base interactions energy: -406.196 where: short stacking energy: -156.127 Base-Backbone interact. energy: -0.001 local terms energy: -151.360770 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -31.065 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -49.582 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: 6, replica: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -516.587335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.587335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.952587 (E_RNA) where: Base-Base interactions energy: -379.325 where: short stacking energy: -144.574 Base-Backbone interact. energy: 1.753 local terms energy: -139.380524 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -42.372 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: 4 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -469.999492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.999492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.920506 (E_RNA) where: Base-Base interactions energy: -343.770 where: short stacking energy: -128.701 Base-Backbone interact. energy: -0.896 local terms energy: -130.254410 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -35.396 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: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -490.452354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.452354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.426856 (E_RNA) where: Base-Base interactions energy: -355.075 where: short stacking energy: -127.913 Base-Backbone interact. energy: 0.053 local terms energy: -136.664260 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -34.452 Dist. restrs. and SS energy: 0.975 (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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -378.263463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.263463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.089568 (E_RNA) where: Base-Base interactions energy: -271.811 where: short stacking energy: -95.419 Base-Backbone interact. energy: 2.708 local terms energy: -113.986863 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -19.115 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 4.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -395.636662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.636662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.168469 (E_RNA) where: Base-Base interactions energy: -288.079 where: short stacking energy: -103.824 Base-Backbone interact. energy: -0.365 local terms energy: -113.724646 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -25.991 Dist. restrs. and SS energy: 6.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -578.204907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.204907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.248752 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -165.642 Base-Backbone interact. energy: -0.000 local terms energy: -164.786420 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -48.067 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: 416 Temperature: 0.950000 Total energy: -570.265274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.265274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.446906 (E_RNA) where: Base-Base interactions energy: -405.579 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.040 local terms energy: -164.828103 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -47.089 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -530.935124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.935124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.391151 (E_RNA) where: Base-Base interactions energy: -387.777 where: short stacking energy: -146.269 Base-Backbone interact. energy: -1.467 local terms energy: -142.146806 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -36.716 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: 416 Temperature: 1.050000 Total energy: -566.589779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.589779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953752 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -157.463 Base-Backbone interact. energy: -0.048 local terms energy: -157.110210 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -31.861 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -50.030 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -515.452274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.452274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.716576 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -145.063 Base-Backbone interact. energy: -0.293 local terms energy: -132.944686 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -38.875 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -550.619518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.619518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.993193 (E_RNA) where: Base-Base interactions energy: -393.001 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.280 local terms energy: -157.713064 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -35.636 flat angles P-C4'-P energy: -25.736 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -500.926951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.926951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.424702 (E_RNA) where: Base-Base interactions energy: -366.842 where: short stacking energy: -134.985 Base-Backbone interact. energy: -2.023 local terms energy: -133.276287 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -36.557 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -484.737828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.737828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.087746 (E_RNA) where: Base-Base interactions energy: -365.158 where: short stacking energy: -139.575 Base-Backbone interact. energy: 0.272 local terms energy: -120.201868 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -400.247090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.247090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.053365 (E_RNA) where: Base-Base interactions energy: -297.583 where: short stacking energy: -107.239 Base-Backbone interact. energy: 1.041 local terms energy: -109.511464 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -360.275968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.275968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.724366 (E_RNA) where: Base-Base interactions energy: -268.803 where: short stacking energy: -102.275 Base-Backbone interact. energy: 0.610 local terms energy: -97.531803 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -10.284 tors. eta vs tors. theta energy: -23.530 Dist. restrs. and SS energy: 5.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -580.963546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.963546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.475227 (E_RNA) where: Base-Base interactions energy: -419.660 where: short stacking energy: -167.832 Base-Backbone interact. energy: -0.003 local terms energy: -161.812422 where: bonds (distance) C4'-P energy: -31.380 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -50.066 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -565.239776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.239776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.566429 (E_RNA) where: Base-Base interactions energy: -403.221 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.001 local terms energy: -162.344988 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -51.231 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: 5 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -530.569225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.569225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.985485 (E_RNA) where: Base-Base interactions energy: -391.625 where: short stacking energy: -144.227 Base-Backbone interact. energy: 0.056 local terms energy: -139.416169 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -39.776 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: 4, replica: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -544.507237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.507237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.916229 (E_RNA) where: Base-Base interactions energy: -402.072 where: short stacking energy: -155.105 Base-Backbone interact. energy: -0.305 local terms energy: -144.592548 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -515.646717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.646717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.926169 (E_RNA) where: Base-Base interactions energy: -387.335 where: short stacking energy: -145.355 Base-Backbone interact. energy: 0.149 local terms energy: -128.740378 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -21.219 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -541.379812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.379812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.573069 (E_RNA) where: Base-Base interactions energy: -404.171 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.005 local terms energy: -137.397377 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -43.508 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: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -499.107105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.107105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.922745 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -133.561 Base-Backbone interact. energy: -1.264 local terms energy: -145.102138 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -39.328 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: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -409.219014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.219014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.334690 (E_RNA) where: Base-Base interactions energy: -297.757 where: short stacking energy: -117.631 Base-Backbone interact. energy: -0.459 local terms energy: -116.119202 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -26.623 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 5.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -455.156161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.156161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.449926 (E_RNA) where: Base-Base interactions energy: -331.901 where: short stacking energy: -126.388 Base-Backbone interact. energy: 0.080 local terms energy: -125.628778 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 2.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -359.628243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.628243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.820809 (E_RNA) where: Base-Base interactions energy: -273.229 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.709 local terms energy: -91.882152 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 6.193 (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: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -583.842007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.842007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.886007 (E_RNA) where: Base-Base interactions energy: -420.942 where: short stacking energy: -164.078 Base-Backbone interact. energy: -0.002 local terms energy: -162.941615 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.742 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -570.303329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.454723 (E_RNA) where: Base-Base interactions energy: -406.782 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.001 local terms energy: -163.671114 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -47.845 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: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -552.311899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.311899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.760731 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -158.868 Base-Backbone interact. energy: -0.012 local terms energy: -151.031000 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.867 tors. eta vs tors. theta energy: -45.393 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -521.155994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.155994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.420602 (E_RNA) where: Base-Base interactions energy: -375.150 where: short stacking energy: -140.763 Base-Backbone interact. energy: 1.017 local terms energy: -147.287254 where: bonds (distance) C4'-P energy: -29.832 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -36.866 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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -539.321773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.321773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.580047 (E_RNA) where: Base-Base interactions energy: -393.328 where: short stacking energy: -153.401 Base-Backbone interact. energy: -0.012 local terms energy: -146.240066 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -511.994598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.994598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.451787 (E_RNA) where: Base-Base interactions energy: -377.812 where: short stacking energy: -142.597 Base-Backbone interact. energy: 0.202 local terms energy: -134.842313 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -490.220189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.220189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.947468 (E_RNA) where: Base-Base interactions energy: -358.108 where: short stacking energy: -128.194 Base-Backbone interact. energy: -1.798 local terms energy: -131.041602 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -21.300 tors. eta vs tors. theta energy: -33.725 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -427.507998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.507998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.302194 (E_RNA) where: Base-Base interactions energy: -302.798 where: short stacking energy: -112.705 Base-Backbone interact. energy: 0.503 local terms energy: -129.006738 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 3.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -437.651771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.651771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.451241 (E_RNA) where: Base-Base interactions energy: -313.867 where: short stacking energy: -116.608 Base-Backbone interact. energy: -1.319 local terms energy: -126.264451 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 3.799 (S_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: 418 Temperature: 1.350000 Total energy: -383.240313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.240313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.909157 (E_RNA) where: Base-Base interactions energy: -289.853 where: short stacking energy: -102.927 Base-Backbone interact. energy: 0.008 local terms energy: -97.064834 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -29.752 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -584.756142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.969256 (E_RNA) where: Base-Base interactions energy: -423.614 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.002 local terms energy: -161.353356 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -50.411 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -553.672578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.672578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.803373 (E_RNA) where: Base-Base interactions energy: -408.218 where: short stacking energy: -164.670 Base-Backbone interact. energy: -0.030 local terms energy: -145.555755 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -28.694 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -569.922696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.922696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.073371 (E_RNA) where: Base-Base interactions energy: -411.254 where: short stacking energy: -163.659 Base-Backbone interact. energy: -0.156 local terms energy: -158.663457 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -27.706 tors. eta vs tors. theta energy: -47.189 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: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -546.333452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.333452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.529314 (E_RNA) where: Base-Base interactions energy: -395.922 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.043 local terms energy: -150.564216 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -45.308 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: 419 Temperature: 1.100000 Total energy: -510.898412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.898412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.405767 (E_RNA) where: Base-Base interactions energy: -372.394 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.518 local terms energy: -139.493993 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -30.780 flat angles C4'-P-C4' energy: -28.392 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.599 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: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -500.548837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.548837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.921389 (E_RNA) where: Base-Base interactions energy: -358.813 where: short stacking energy: -138.604 Base-Backbone interact. energy: -0.194 local terms energy: -141.913998 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -25.364 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -34.506 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -482.029646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.029646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.393688 (E_RNA) where: Base-Base interactions energy: -359.098 where: short stacking energy: -125.894 Base-Backbone interact. energy: 2.937 local terms energy: -126.233391 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -466.230487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.230487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.412926 (E_RNA) where: Base-Base interactions energy: -346.506 where: short stacking energy: -132.712 Base-Backbone interact. energy: 1.788 local terms energy: -122.694896 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -23.304 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -32.238 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: 9, replica: 7 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -406.775520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.775520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.067154 (E_RNA) where: Base-Base interactions energy: -316.728 where: short stacking energy: -116.825 Base-Backbone interact. energy: 4.056 local terms energy: -99.395478 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -28.285 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: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -366.108780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.108780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.331696 (E_RNA) where: Base-Base interactions energy: -285.597 where: short stacking energy: -98.902 Base-Backbone interact. energy: 2.421 local terms energy: -88.155935 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -8.480 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 5.223 (S_DIST_RNA) chem. 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: -595.594895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.594895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654303 (E_RNA) where: Base-Base interactions energy: -422.136 where: short stacking energy: -166.997 Base-Backbone interact. energy: -0.001 local terms energy: -173.517313 where: bonds (distance) C4'-P energy: -30.534 bonds (distance) P-C4' energy: -35.561 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -53.151 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -568.212760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.212760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.340150 (E_RNA) where: Base-Base interactions energy: -417.458 where: short stacking energy: -165.045 Base-Backbone interact. energy: -0.003 local terms energy: -151.266985 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -571.850654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.850654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.032965 (E_RNA) where: Base-Base interactions energy: -410.494 where: short stacking energy: -163.099 Base-Backbone interact. energy: -0.041 local terms energy: -161.496980 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -51.470 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -553.811578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.811578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.232910 (E_RNA) where: Base-Base interactions energy: -401.454 where: short stacking energy: -158.285 Base-Backbone interact. energy: -0.004 local terms energy: -153.113860 where: bonds (distance) C4'-P energy: -26.186 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -35.372 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -47.357 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -506.112437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.112437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.608571 (E_RNA) where: Base-Base interactions energy: -369.858 where: short stacking energy: -135.785 Base-Backbone interact. energy: 1.959 local terms energy: -138.710288 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -42.349 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -506.521593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.521593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.061971 (E_RNA) where: Base-Base interactions energy: -377.331 where: short stacking energy: -138.171 Base-Backbone interact. energy: -0.402 local terms energy: -129.329161 where: bonds (distance) C4'-P energy: -26.542 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -40.162 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: 4 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -479.104220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.104220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.222969 (E_RNA) where: Base-Base interactions energy: -355.997 where: short stacking energy: -136.705 Base-Backbone interact. energy: 0.582 local terms energy: -125.808088 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 2.119 (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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -460.137856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.137856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.295336 (E_RNA) where: Base-Base interactions energy: -335.963 where: short stacking energy: -115.803 Base-Backbone interact. energy: 0.843 local terms energy: -126.175526 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -33.671 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -408.962060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.962060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.767817 (E_RNA) where: Base-Base interactions energy: -306.890 where: short stacking energy: -108.673 Base-Backbone interact. energy: 1.671 local terms energy: -109.548811 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -9.913 tors. eta vs tors. theta energy: -26.889 Dist. restrs. and SS energy: 5.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -361.397085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.397085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.826417 (E_RNA) where: Base-Base interactions energy: -263.387 where: short stacking energy: -83.817 Base-Backbone interact. energy: 2.869 local terms energy: -105.308327 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 4.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -588.813643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.813643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.184740 (E_RNA) where: Base-Base interactions energy: -421.545 where: short stacking energy: -171.924 Base-Backbone interact. energy: -0.035 local terms energy: -167.604341 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -51.190 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -566.454200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.454200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.805553 (E_RNA) where: Base-Base interactions energy: -408.296 where: short stacking energy: -164.197 Base-Backbone interact. energy: -0.369 local terms energy: -159.853625 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -47.919 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.714 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -556.110522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.110522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.543295 (E_RNA) where: Base-Base interactions energy: -408.965 where: short stacking energy: -161.017 Base-Backbone interact. energy: -0.008 local terms energy: -147.569810 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -46.393 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: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -514.564619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.564619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.192661 (E_RNA) where: Base-Base interactions energy: -374.733 where: short stacking energy: -140.876 Base-Backbone interact. energy: -0.344 local terms energy: -140.115309 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.628 (S_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: 421 Temperature: 1.100000 Total energy: -540.877017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.877017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.280630 (E_RNA) where: Base-Base interactions energy: -394.095 where: short stacking energy: -153.126 Base-Backbone interact. energy: 0.607 local terms energy: -147.792222 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -496.452753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.452753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.909435 (E_RNA) where: Base-Base interactions energy: -368.735 where: short stacking energy: -139.241 Base-Backbone interact. energy: 0.603 local terms energy: -128.776981 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -31.986 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -493.808311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.808311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.536876 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -133.398 Base-Backbone interact. energy: 3.499 local terms energy: -130.301924 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -30.680 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -482.273151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.273151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010315 (E_RNA) where: Base-Base interactions energy: -347.114 where: short stacking energy: -130.113 Base-Backbone interact. energy: 0.350 local terms energy: -137.246044 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -412.459167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.459167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.062529 (E_RNA) where: Base-Base interactions energy: -288.835 where: short stacking energy: -115.504 Base-Backbone interact. energy: 4.414 local terms energy: -132.641800 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -30.977 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -375.330357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.330357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.479583 (E_RNA) where: Base-Base interactions energy: -269.954 where: short stacking energy: -90.575 Base-Backbone interact. energy: -2.401 local terms energy: -109.677652 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.310 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -585.385706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.385706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.681342 (E_RNA) where: Base-Base interactions energy: -420.501 where: short stacking energy: -173.450 Base-Backbone interact. energy: -0.041 local terms energy: -165.139529 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -52.844 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -566.297791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.478184 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -155.170 Base-Backbone interact. energy: -0.002 local terms energy: -162.315460 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -32.186 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -45.105 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -546.338607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.338607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.615239 (E_RNA) where: Base-Base interactions energy: -402.036 where: short stacking energy: -155.408 Base-Backbone interact. energy: -0.083 local terms energy: -144.496721 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -46.871 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: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -509.263663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.263663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.896776 (E_RNA) where: Base-Base interactions energy: -381.670 where: short stacking energy: -150.690 Base-Backbone interact. energy: -0.226 local terms energy: -128.000520 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -548.858926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.858926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.163934 (E_RNA) where: Base-Base interactions energy: -390.983 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.503 local terms energy: -157.677783 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -493.735469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.735469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.276118 (E_RNA) where: Base-Base interactions energy: -367.753 where: short stacking energy: -132.543 Base-Backbone interact. energy: -1.349 local terms energy: -126.174193 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -33.792 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: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -499.081975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.081975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.069680 (E_RNA) where: Base-Base interactions energy: -369.790 where: short stacking energy: -139.714 Base-Backbone interact. energy: 0.716 local terms energy: -130.995548 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -35.022 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: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -486.784405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.784405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.462205 (E_RNA) where: Base-Base interactions energy: -363.054 where: short stacking energy: -140.082 Base-Backbone interact. energy: 0.782 local terms energy: -125.783039 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -425.540863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.540863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.861474 (E_RNA) where: Base-Base interactions energy: -316.094 where: short stacking energy: -114.632 Base-Backbone interact. energy: -1.536 local terms energy: -112.231050 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -21.528 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 4.321 (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: 422 Temperature: 1.350000 Total energy: -379.989857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.989857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.221596 (E_RNA) where: Base-Base interactions energy: -278.139 where: short stacking energy: -91.036 Base-Backbone interact. energy: 0.703 local terms energy: -105.786121 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 3.232 (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: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -578.310612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.310612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.526766 (E_RNA) where: Base-Base interactions energy: -416.828 where: short stacking energy: -161.998 Base-Backbone interact. energy: -0.010 local terms energy: -161.688566 where: bonds (distance) C4'-P energy: -30.954 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -551.274086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.274086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.700951 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -161.314 Base-Backbone interact. energy: -0.034 local terms energy: -158.051315 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -47.328 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.067 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -568.801212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.801212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.009340 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -163.416 Base-Backbone interact. energy: -0.008 local terms energy: -160.286492 where: bonds (distance) C4'-P energy: -26.872 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -547.201007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.201007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.661518 (E_RNA) where: Base-Base interactions energy: -388.535 where: short stacking energy: -145.494 Base-Backbone interact. energy: -0.002 local terms energy: -159.124196 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -46.729 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: 5 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -502.262713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.262713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.719161 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.198 local terms energy: -132.394988 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -492.811997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.811997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.360358 (E_RNA) where: Base-Base interactions energy: -355.797 where: short stacking energy: -129.640 Base-Backbone interact. energy: -0.421 local terms energy: -137.142754 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -30.385 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: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -501.210741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.210741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.617298 (E_RNA) where: Base-Base interactions energy: -372.228 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.762 local terms energy: -128.627283 where: bonds (distance) C4'-P energy: -17.666 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -33.078 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: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -474.942119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.942119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.197890 (E_RNA) where: Base-Base interactions energy: -362.161 where: short stacking energy: -131.893 Base-Backbone interact. energy: -0.803 local terms energy: -113.233796 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -11.287 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -406.101640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.101640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.247674 (E_RNA) where: Base-Base interactions energy: -284.898 where: short stacking energy: -115.688 Base-Backbone interact. energy: -0.680 local terms energy: -126.669725 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 6.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -378.516304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.516304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326697 (E_RNA) where: Base-Base interactions energy: -283.600 where: short stacking energy: -98.488 Base-Backbone interact. energy: 1.414 local terms energy: -101.140058 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -29.643 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 4.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -569.978519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.978519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.987655 (E_RNA) where: Base-Base interactions energy: -417.472 where: short stacking energy: -162.815 Base-Backbone interact. energy: -0.066 local terms energy: -152.534028 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -29.705 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -48.591 Dist. restrs. and SS energy: 0.009 (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: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -547.569813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.569813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.223351 (E_RNA) where: Base-Base interactions energy: -396.637 where: short stacking energy: -161.650 Base-Backbone interact. energy: -0.032 local terms energy: -151.853813 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -560.947105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.947105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371693 (E_RNA) where: Base-Base interactions energy: -409.190 where: short stacking energy: -166.689 Base-Backbone interact. energy: -0.004 local terms energy: -152.177525 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -47.677 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -549.991708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.991708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.125500 (E_RNA) where: Base-Base interactions energy: -395.937 where: short stacking energy: -156.469 Base-Backbone interact. energy: -0.001 local terms energy: -154.187556 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -28.161 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -45.100 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: 424 Temperature: 1.100000 Total energy: -507.066444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.066444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.375022 (E_RNA) where: Base-Base interactions energy: -374.773 where: short stacking energy: -136.022 Base-Backbone interact. energy: 0.919 local terms energy: -133.521121 where: bonds (distance) C4'-P energy: -27.627 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -501.823631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.823631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.076356 (E_RNA) where: Base-Base interactions energy: -371.595 where: short stacking energy: -143.380 Base-Backbone interact. energy: 1.189 local terms energy: -131.670221 where: bonds (distance) C4'-P energy: -15.798 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -495.657139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.657139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.401406 (E_RNA) where: Base-Base interactions energy: -359.142 where: short stacking energy: -137.392 Base-Backbone interact. energy: 3.012 local terms energy: -140.271455 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -38.172 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -483.798511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.798511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.484792 (E_RNA) where: Base-Base interactions energy: -354.441 where: short stacking energy: -129.756 Base-Backbone interact. energy: -1.061 local terms energy: -129.996545 where: bonds (distance) C4'-P energy: -23.827 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -399.038055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.038055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.396568 (E_RNA) where: Base-Base interactions energy: -293.078 where: short stacking energy: -106.169 Base-Backbone interact. energy: 1.528 local terms energy: -111.846723 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 4.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -419.724927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.724927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.645210 (E_RNA) where: Base-Base interactions energy: -308.356 where: short stacking energy: -112.287 Base-Backbone interact. energy: -0.333 local terms energy: -113.955837 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -575.586657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.107376 (E_RNA) where: Base-Base interactions energy: -419.959 where: short stacking energy: -173.667 Base-Backbone interact. energy: -0.007 local terms energy: -156.140867 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -32.013 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.177 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -570.529983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.529983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.642814 (E_RNA) where: Base-Base interactions energy: -417.998 where: short stacking energy: -168.005 Base-Backbone interact. energy: -0.767 local terms energy: -151.877770 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -537.284535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.284535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.410774 (E_RNA) where: Base-Base interactions energy: -394.752 where: short stacking energy: -156.725 Base-Backbone interact. energy: -0.081 local terms energy: -143.736463 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -48.528 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -558.625385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.625385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.760735 (E_RNA) where: Base-Base interactions energy: -409.261 where: short stacking energy: -160.713 Base-Backbone interact. energy: -0.010 local terms energy: -150.079805 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.135 (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: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -513.739344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.739344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.556354 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -137.244 Base-Backbone interact. energy: -0.520 local terms energy: -135.050576 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -505.658552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.658552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.333126 (E_RNA) where: Base-Base interactions energy: -384.178 where: short stacking energy: -147.893 Base-Backbone interact. energy: 4.498 local terms energy: -126.652493 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -499.302430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.302430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.061833 (E_RNA) where: Base-Base interactions energy: -366.070 where: short stacking energy: -142.808 Base-Backbone interact. energy: 0.171 local terms energy: -134.163093 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -41.438 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -483.677537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.677537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.886945 (E_RNA) where: Base-Base interactions energy: -353.582 where: short stacking energy: -141.835 Base-Backbone interact. energy: -1.703 local terms energy: -130.601946 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -19.481 tors. eta vs tors. theta energy: -37.774 Dist. restrs. and SS energy: 2.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -382.197342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.197342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.664522 (E_RNA) where: Base-Base interactions energy: -282.952 where: short stacking energy: -103.280 Base-Backbone interact. energy: -1.000 local terms energy: -106.712361 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -15.471 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 8.467 (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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -400.105485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.105485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.350670 (E_RNA) where: Base-Base interactions energy: -302.765 where: short stacking energy: -105.831 Base-Backbone interact. energy: -0.006 local terms energy: -98.579386 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -25.220 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -574.090967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.090967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.209303 (E_RNA) where: Base-Base interactions energy: -413.859 where: short stacking energy: -167.219 Base-Backbone interact. energy: -0.001 local terms energy: -160.349661 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -566.867197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.867197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.181639 (E_RNA) where: Base-Base interactions energy: -405.900 where: short stacking energy: -159.643 Base-Backbone interact. energy: -0.001 local terms energy: -161.281369 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -47.918 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: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -565.117328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.117328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462797 (E_RNA) where: Base-Base interactions energy: -409.617 where: short stacking energy: -158.894 Base-Backbone interact. energy: -0.060 local terms energy: -155.785116 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -48.113 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -540.515290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.515290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.738420 (E_RNA) where: Base-Base interactions energy: -388.708 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.065 local terms energy: -153.353925 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -47.484 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -515.776877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.776877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.195327 (E_RNA) where: Base-Base interactions energy: -386.965 where: short stacking energy: -144.112 Base-Backbone interact. energy: -1.246 local terms energy: -127.984867 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -511.012587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.012587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.194565 (E_RNA) where: Base-Base interactions energy: -365.869 where: short stacking energy: -137.052 Base-Backbone interact. energy: -1.307 local terms energy: -144.018020 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -31.245 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -523.760606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.760606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.363075 (E_RNA) where: Base-Base interactions energy: -383.606 where: short stacking energy: -147.679 Base-Backbone interact. energy: -1.251 local terms energy: -140.558547 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -34.596 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -473.409067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.409067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.356475 (E_RNA) where: Base-Base interactions energy: -348.435 where: short stacking energy: -127.254 Base-Backbone interact. energy: 0.127 local terms energy: -126.048309 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -398.412528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.412528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.370249 (E_RNA) where: Base-Base interactions energy: -291.521 where: short stacking energy: -107.695 Base-Backbone interact. energy: 2.201 local terms energy: -116.049768 where: bonds (distance) C4'-P energy: -22.745 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 6.958 (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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -406.137684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.137684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.702005 (E_RNA) where: Base-Base interactions energy: -301.839 where: short stacking energy: -95.747 Base-Backbone interact. energy: 0.594 local terms energy: -112.456785 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -26.725 Dist. restrs. and SS energy: 7.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -583.329304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.329304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.417176 (E_RNA) where: Base-Base interactions energy: -422.584 where: short stacking energy: -172.789 Base-Backbone interact. energy: -0.002 local terms energy: -160.830894 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -32.797 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -48.190 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: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -569.884669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.884669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.138175 (E_RNA) where: Base-Base interactions energy: -407.566 where: short stacking energy: -161.825 Base-Backbone interact. energy: -0.128 local terms energy: -162.444379 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -49.811 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: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -568.966098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.966098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.106159 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -160.195 Base-Backbone interact. energy: -0.001 local terms energy: -157.369954 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -50.072 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: 427 Temperature: 1.050000 Total energy: -532.627086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.627086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.088992 (E_RNA) where: Base-Base interactions energy: -385.318 where: short stacking energy: -155.528 Base-Backbone interact. energy: -0.004 local terms energy: -147.767527 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -45.628 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -516.376549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.376549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.867105 (E_RNA) where: Base-Base interactions energy: -379.318 where: short stacking energy: -145.385 Base-Backbone interact. energy: 0.888 local terms energy: -138.437035 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -38.607 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: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -500.283612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.283612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.120211 (E_RNA) where: Base-Base interactions energy: -367.079 where: short stacking energy: -140.566 Base-Backbone interact. energy: -2.289 local terms energy: -132.239809 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -497.751875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.022100 (E_RNA) where: Base-Base interactions energy: -366.333 where: short stacking energy: -133.621 Base-Backbone interact. energy: -0.255 local terms energy: -131.434273 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -491.460775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.460775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.750360 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -139.688 Base-Backbone interact. energy: -0.835 local terms energy: -116.344451 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -369.909852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.909852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.542482 (E_RNA) where: Base-Base interactions energy: -266.602 where: short stacking energy: -98.322 Base-Backbone interact. energy: 0.603 local terms energy: -110.543142 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 6.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -418.365910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.365910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.534474 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -120.492 Base-Backbone interact. energy: -1.419 local terms energy: -112.210033 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 8.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -576.512208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.512208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.724157 (E_RNA) where: Base-Base interactions energy: -412.142 where: short stacking energy: -163.529 Base-Backbone interact. energy: -0.008 local terms energy: -164.574002 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.937 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -572.693314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.693314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.743276 (E_RNA) where: Base-Base interactions energy: -412.282 where: short stacking energy: -164.561 Base-Backbone interact. energy: -0.007 local terms energy: -160.453533 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -49.957 Dist. restrs. and SS energy: 0.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -554.128061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.128061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.513981 (E_RNA) where: Base-Base interactions energy: -407.269 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.014 local terms energy: -150.128057 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -46.727 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -554.355202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.355202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.673616 (E_RNA) where: Base-Base interactions energy: -405.293 where: short stacking energy: -157.836 Base-Backbone interact. energy: -0.002 local terms energy: -149.378662 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -36.874 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -47.326 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: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -506.035589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.035589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.150017 (E_RNA) where: Base-Base interactions energy: -368.353 where: short stacking energy: -139.805 Base-Backbone interact. energy: -2.461 local terms energy: -138.335815 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 3.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -512.353203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.353203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.446018 (E_RNA) where: Base-Base interactions energy: -376.187 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.019 local terms energy: -136.240765 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -491.832711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.832711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.374041 (E_RNA) where: Base-Base interactions energy: -359.098 where: short stacking energy: -134.495 Base-Backbone interact. energy: -0.358 local terms energy: -132.917672 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -33.312 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: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -462.356640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.356640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.962745 (E_RNA) where: Base-Base interactions energy: -350.116 where: short stacking energy: -129.285 Base-Backbone interact. energy: -0.214 local terms energy: -112.633038 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -417.939247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.939247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.319346 (E_RNA) where: Base-Base interactions energy: -296.477 where: short stacking energy: -105.807 Base-Backbone interact. energy: -0.573 local terms energy: -125.269183 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -28.625 Dist. restrs. and SS energy: 4.380 (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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -362.943527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.943527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.008664 (E_RNA) where: Base-Base interactions energy: -266.913 where: short stacking energy: -86.944 Base-Backbone interact. energy: -0.299 local terms energy: -102.796797 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 7.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -577.214830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.214830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.504692 (E_RNA) where: Base-Base interactions energy: -406.029 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.010 local terms energy: -171.987993 where: bonds (distance) C4'-P energy: -34.992 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -47.721 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -568.708014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.708014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.785566 (E_RNA) where: Base-Base interactions energy: -414.181 where: short stacking energy: -165.354 Base-Backbone interact. energy: -0.001 local terms energy: -154.603495 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -549.526793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.526793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.696976 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -163.551 Base-Backbone interact. energy: -0.017 local terms energy: -144.703766 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -557.855772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.855772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702918 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -160.991 Base-Backbone interact. energy: -0.002 local terms energy: -154.627859 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -49.439 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: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -508.914497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.914497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.201963 (E_RNA) where: Base-Base interactions energy: -373.319 where: short stacking energy: -138.403 Base-Backbone interact. energy: 1.940 local terms energy: -137.823152 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -36.427 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -495.437663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.437663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.995658 (E_RNA) where: Base-Base interactions energy: -370.136 where: short stacking energy: -141.132 Base-Backbone interact. energy: 1.099 local terms energy: -126.957798 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -39.310 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: 4 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -492.502436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.502436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.974701 (E_RNA) where: Base-Base interactions energy: -357.158 where: short stacking energy: -133.242 Base-Backbone interact. energy: -0.463 local terms energy: -136.353777 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -36.774 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: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -438.138388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.138388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.087542 (E_RNA) where: Base-Base interactions energy: -320.240 where: short stacking energy: -126.053 Base-Backbone interact. energy: -1.273 local terms energy: -119.574995 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -30.585 Dist. restrs. and SS energy: 2.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -484.897976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.897976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.749485 (E_RNA) where: Base-Base interactions energy: -366.973 where: short stacking energy: -133.491 Base-Backbone interact. energy: 2.151 local terms energy: -120.927452 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.489 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: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -364.592717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.592717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.052327 (E_RNA) where: Base-Base interactions energy: -269.994 where: short stacking energy: -98.121 Base-Backbone interact. energy: 0.753 local terms energy: -103.811716 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -23.319 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -572.500237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.651347 (E_RNA) where: Base-Base interactions energy: -413.099 where: short stacking energy: -163.349 Base-Backbone interact. energy: -0.164 local terms energy: -159.387690 where: bonds (distance) C4'-P energy: -26.985 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -51.113 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: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -576.850941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.850941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.901990 (E_RNA) where: Base-Base interactions energy: -405.421 where: short stacking energy: -156.123 Base-Backbone interact. energy: -0.002 local terms energy: -171.479361 where: bonds (distance) C4'-P energy: -32.983 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -28.735 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -569.453458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.453458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.594771 (E_RNA) where: Base-Base interactions energy: -416.096 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.007 local terms energy: -153.492303 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -534.650690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.650690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.182139 (E_RNA) where: Base-Base interactions energy: -398.680 where: short stacking energy: -154.616 Base-Backbone interact. energy: 0.065 local terms energy: -139.048820 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -42.954 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -517.600927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.600927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.105091 (E_RNA) where: Base-Base interactions energy: -372.539 where: short stacking energy: -141.306 Base-Backbone interact. energy: -0.250 local terms energy: -145.316200 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -39.991 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: 9 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -514.112107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.112107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.085429 (E_RNA) where: Base-Base interactions energy: -367.459 where: short stacking energy: -136.789 Base-Backbone interact. energy: 0.075 local terms energy: -147.701577 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -494.828353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.828353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.857817 (E_RNA) where: Base-Base interactions energy: -364.595 where: short stacking energy: -134.751 Base-Backbone interact. energy: -0.172 local terms energy: -131.090681 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -38.032 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: 8, replica: 7 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -443.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.795253 (E_RNA) where: Base-Base interactions energy: -327.996 where: short stacking energy: -122.907 Base-Backbone interact. energy: 2.444 local terms energy: -122.243141 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 3.949 (S_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: 430 Temperature: 1.300000 Total energy: -460.598860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.598860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.323356 (E_RNA) where: Base-Base interactions energy: -334.058 where: short stacking energy: -118.139 Base-Backbone interact. energy: -0.254 local terms energy: -128.010667 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -34.085 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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -324.117582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.117582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.141793 (E_RNA) where: Base-Base interactions energy: -231.825 where: short stacking energy: -90.153 Base-Backbone interact. energy: 3.399 local terms energy: -106.715075 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.507 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: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -577.512962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.512962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.640461 (E_RNA) where: Base-Base interactions energy: -420.839 where: short stacking energy: -168.993 Base-Backbone interact. energy: -0.044 local terms energy: -156.757279 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -34.580 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.162 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: 431 Temperature: 0.950000 Total energy: -572.829103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.829103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.018518 (E_RNA) where: Base-Base interactions energy: -410.994 where: short stacking energy: -160.321 Base-Backbone interact. energy: -0.199 local terms energy: -163.174128 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: -50.098 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -565.539883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.539883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.627650 (E_RNA) where: Base-Base interactions energy: -407.943 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.045 local terms energy: -158.639612 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -50.208 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: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -544.375493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.375493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.558277 (E_RNA) where: Base-Base interactions energy: -398.075 where: short stacking energy: -152.752 Base-Backbone interact. energy: -0.007 local terms energy: -147.124232 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -32.699 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -43.601 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -517.580508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.580508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.016235 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -141.545 Base-Backbone interact. energy: 0.206 local terms energy: -140.664901 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -40.142 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -484.532483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.532483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.713225 (E_RNA) where: Base-Base interactions energy: -353.665 where: short stacking energy: -130.343 Base-Backbone interact. energy: 1.030 local terms energy: -133.077657 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -39.142 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: 9 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -476.474016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.474016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.299406 (E_RNA) where: Base-Base interactions energy: -355.803 where: short stacking energy: -124.394 Base-Backbone interact. energy: -0.229 local terms energy: -121.268126 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -30.581 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -473.510920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.510920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.276838 (E_RNA) where: Base-Base interactions energy: -347.191 where: short stacking energy: -117.321 Base-Backbone interact. energy: -1.427 local terms energy: -125.659681 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -33.660 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: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -408.100241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.100241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.611426 (E_RNA) where: Base-Base interactions energy: -295.769 where: short stacking energy: -113.099 Base-Backbone interact. energy: -0.378 local terms energy: -115.464284 where: bonds (distance) C4'-P energy: -21.118 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -29.954 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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -333.511008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.511008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.442897 (E_RNA) where: Base-Base interactions energy: -238.453 where: short stacking energy: -98.048 Base-Backbone interact. energy: 1.159 local terms energy: -110.148969 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -28.848 Dist. restrs. and SS energy: 13.932 (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: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -578.206325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.206325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.385680 (E_RNA) where: Base-Base interactions energy: -414.417 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.125 local terms energy: -165.498359 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -51.651 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.655 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -568.506477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.506477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.601372 (E_RNA) where: Base-Base interactions energy: -411.008 where: short stacking energy: -161.326 Base-Backbone interact. energy: -0.001 local terms energy: -157.591841 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -28.966 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -45.294 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -558.650467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.650467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754708 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -153.574 Base-Backbone interact. energy: -0.008 local terms energy: -167.581190 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -31.129 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.307 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -559.045408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.045408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.076645 (E_RNA) where: Base-Base interactions energy: -409.839 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.001 local terms energy: -149.499519 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -45.379 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -511.249118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.249118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.115539 (E_RNA) where: Base-Base interactions energy: -368.455 where: short stacking energy: -135.164 Base-Backbone interact. energy: -0.074 local terms energy: -143.586773 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -36.802 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -496.211870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.211870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.640165 (E_RNA) where: Base-Base interactions energy: -364.210 where: short stacking energy: -136.376 Base-Backbone interact. energy: -0.579 local terms energy: -132.851236 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -26.972 flat angles C4'-P-C4' energy: -31.912 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -484.932899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.932899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.918494 (E_RNA) where: Base-Base interactions energy: -365.421 where: short stacking energy: -130.539 Base-Backbone interact. energy: 0.182 local terms energy: -120.679587 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -30.939 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -471.084436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.084436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.575081 (E_RNA) where: Base-Base interactions energy: -345.834 where: short stacking energy: -129.343 Base-Backbone interact. energy: 0.375 local terms energy: -130.116592 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 4.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -402.887304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.887304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.841400 (E_RNA) where: Base-Base interactions energy: -294.712 where: short stacking energy: -114.992 Base-Backbone interact. energy: -0.283 local terms energy: -114.846709 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -28.595 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: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -344.129281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.129281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.834279 (E_RNA) where: Base-Base interactions energy: -242.471 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.409 local terms energy: -106.954214 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 5.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -574.361968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.361968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.656697 (E_RNA) where: Base-Base interactions energy: -408.278 where: short stacking energy: -163.229 Base-Backbone interact. energy: -0.001 local terms energy: -170.938367 where: bonds (distance) C4'-P energy: -29.112 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.167 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -572.552685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.552685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.747352 (E_RNA) where: Base-Base interactions energy: -414.689 where: short stacking energy: -163.488 Base-Backbone interact. energy: 0.092 local terms energy: -158.149945 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -49.469 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: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -559.217452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.217452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.529228 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.036 local terms energy: -157.479913 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.629 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: 5 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -516.546874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.546874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.887297 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -144.813 Base-Backbone interact. energy: -0.045 local terms energy: -138.964015 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -544.808145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.808145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.886290 (E_RNA) where: Base-Base interactions energy: -394.605 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.064 local terms energy: -150.659082 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -44.241 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -500.135362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.135362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.664796 (E_RNA) where: Base-Base interactions energy: -373.920 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.708 local terms energy: -128.036564 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 2.529 (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: 433 Temperature: 1.200000 Total energy: -492.166568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.987975 (E_RNA) where: Base-Base interactions energy: -348.323 where: short stacking energy: -127.420 Base-Backbone interact. energy: -0.285 local terms energy: -145.380054 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 1.821 (S_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: -465.444648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.444648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.403241 (E_RNA) where: Base-Base interactions energy: -340.424 where: short stacking energy: -130.469 Base-Backbone interact. energy: 3.106 local terms energy: -130.084561 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -429.860765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.860765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.039153 (E_RNA) where: Base-Base interactions energy: -306.309 where: short stacking energy: -105.216 Base-Backbone interact. energy: -0.098 local terms energy: -124.631378 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -25.298 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -339.575656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.575656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.806282 (E_RNA) where: Base-Base interactions energy: -249.765 where: short stacking energy: -97.837 Base-Backbone interact. energy: -0.578 local terms energy: -107.462890 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -20.972 Dist. restrs. and SS energy: 18.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -572.450565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.450565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.498038 (E_RNA) where: Base-Base interactions energy: -417.410 where: short stacking energy: -164.961 Base-Backbone interact. energy: -0.024 local terms energy: -155.063551 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.869 tors. eta vs tors. theta energy: -47.631 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: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -571.582020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.582020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.209360 (E_RNA) where: Base-Base interactions energy: -408.720 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.004 local terms energy: -163.486011 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -48.854 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: 3, replica: 5 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -549.095761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.095761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.744480 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -161.258 Base-Backbone interact. energy: 0.202 local terms energy: -149.108999 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -40.655 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -550.039874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.039874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.484196 (E_RNA) where: Base-Base interactions energy: -395.640 where: short stacking energy: -162.785 Base-Backbone interact. energy: 0.379 local terms energy: -155.266437 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -47.973 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -560.743888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.743888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.893126 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -166.005 Base-Backbone interact. energy: -0.007 local terms energy: -155.246043 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.979 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -497.386606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.386606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.610852 (E_RNA) where: Base-Base interactions energy: -361.518 where: short stacking energy: -129.197 Base-Backbone interact. energy: -1.049 local terms energy: -136.043339 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -481.084271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.084271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.823853 (E_RNA) where: Base-Base interactions energy: -352.890 where: short stacking energy: -131.334 Base-Backbone interact. energy: -0.638 local terms energy: -130.296558 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -36.554 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: 4 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -476.345136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.345136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.082124 (E_RNA) where: Base-Base interactions energy: -350.718 where: short stacking energy: -132.941 Base-Backbone interact. energy: -0.831 local terms energy: -127.533548 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -30.892 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 2.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -432.980499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.980499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.571069 (E_RNA) where: Base-Base interactions energy: -322.446 where: short stacking energy: -113.199 Base-Backbone interact. energy: 0.594 local terms energy: -112.718971 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -27.758 Dist. restrs. and SS energy: 1.591 (S_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: 434 Temperature: 1.350000 Total energy: -355.916285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.916285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994700 (E_RNA) where: Base-Base interactions energy: -260.072 where: short stacking energy: -99.787 Base-Backbone interact. energy: -0.136 local terms energy: -102.786808 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -6.876 tors. eta vs tors. theta energy: -24.064 Dist. restrs. and SS energy: 7.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -569.846916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.846916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.908806 (E_RNA) where: Base-Base interactions energy: -410.785 where: short stacking energy: -164.355 Base-Backbone interact. energy: -0.004 local terms energy: -159.836682 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -31.559 flat angles P-C4'-P energy: -24.235 tors. eta vs tors. theta energy: -46.662 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -561.994775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.994775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.400794 (E_RNA) where: Base-Base interactions energy: -408.623 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.162 local terms energy: -153.616022 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -18.474 tors. eta vs tors. theta energy: -50.020 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: 3, replica: 5 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -531.200752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.200752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.345794 (E_RNA) where: Base-Base interactions energy: -379.559 where: short stacking energy: -146.195 Base-Backbone interact. energy: -0.034 local terms energy: -151.752218 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -28.635 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -40.167 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -543.928209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.453462 (E_RNA) where: Base-Base interactions energy: -394.162 where: short stacking energy: -158.313 Base-Backbone interact. energy: -0.842 local terms energy: -149.449343 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -45.131 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: 5, replica: 8 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -550.195126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.195126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.312017 (E_RNA) where: Base-Base interactions energy: -407.791 where: short stacking energy: -156.721 Base-Backbone interact. energy: -0.002 local terms energy: -142.518557 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -45.343 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: 6, replica: 9 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -511.400134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.400134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.952431 (E_RNA) where: Base-Base interactions energy: -371.009 where: short stacking energy: -136.212 Base-Backbone interact. energy: -1.329 local terms energy: -139.614235 where: bonds (distance) C4'-P energy: -31.787 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -34.943 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: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -474.788203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.788203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.220526 (E_RNA) where: Base-Base interactions energy: -355.583 where: short stacking energy: -132.463 Base-Backbone interact. energy: 2.223 local terms energy: -124.860310 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -34.803 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: 8, replica: 4 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -458.876444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.876444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.923349 (E_RNA) where: Base-Base interactions energy: -343.020 where: short stacking energy: -127.102 Base-Backbone interact. energy: 0.613 local terms energy: -117.516860 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -32.009 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: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -416.955325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.955325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.779251 (E_RNA) where: Base-Base interactions energy: -308.177 where: short stacking energy: -111.081 Base-Backbone interact. energy: -1.029 local terms energy: -110.572605 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -381.756696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.756696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.205010 (E_RNA) where: Base-Base interactions energy: -298.960 where: short stacking energy: -118.284 Base-Backbone interact. energy: -1.219 local terms energy: -94.025677 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -30.751 Dist. restrs. and SS energy: 12.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -575.983809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.983809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.023654 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.008 local terms energy: -162.124886 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -45.276 Dist. restrs. and SS energy: 0.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -550.427211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.427211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.756904 (E_RNA) where: Base-Base interactions energy: -396.133 where: short stacking energy: -157.778 Base-Backbone interact. energy: 1.178 local terms energy: -157.452837 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -34.070 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -46.961 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -558.429656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.831242 (E_RNA) where: Base-Base interactions energy: -400.337 where: short stacking energy: -161.865 Base-Backbone interact. energy: -0.113 local terms energy: -158.382213 where: bonds (distance) C4'-P energy: -29.072 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -512.636834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.636834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.279686 (E_RNA) where: Base-Base interactions energy: -370.907 where: short stacking energy: -143.949 Base-Backbone interact. energy: -0.012 local terms energy: -142.360130 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -25.687 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -39.100 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: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -505.661209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.661209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410289 (E_RNA) where: Base-Base interactions energy: -380.920 where: short stacking energy: -139.947 Base-Backbone interact. energy: 0.555 local terms energy: -126.044531 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -543.148733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.148733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.407956 (E_RNA) where: Base-Base interactions energy: -391.549 where: short stacking energy: -155.821 Base-Backbone interact. energy: -0.832 local terms energy: -151.026989 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -47.101 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -485.522295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.522295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.085735 (E_RNA) where: Base-Base interactions energy: -363.506 where: short stacking energy: -133.288 Base-Backbone interact. energy: 0.145 local terms energy: -123.724182 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 1.563 (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: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -478.535187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.535187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.096679 (E_RNA) where: Base-Base interactions energy: -347.184 where: short stacking energy: -130.914 Base-Backbone interact. energy: -0.191 local terms energy: -133.721295 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -29.080 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 2.561 (S_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: 436 Temperature: 1.300000 Total energy: -403.957013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.957013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.964279 (E_RNA) where: Base-Base interactions energy: -304.569 where: short stacking energy: -127.823 Base-Backbone interact. energy: 1.472 local terms energy: -111.867713 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 11.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -420.391229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.391229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.473379 (E_RNA) where: Base-Base interactions energy: -312.411 where: short stacking energy: -115.359 Base-Backbone interact. energy: 2.431 local terms energy: -112.492991 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -29.358 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: 1, replica: 10 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -578.091072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.091072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.331314 (E_RNA) where: Base-Base interactions energy: -419.263 where: short stacking energy: -169.267 Base-Backbone interact. energy: -0.058 local terms energy: -159.010058 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -48.981 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -570.027667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.227434 (E_RNA) where: Base-Base interactions energy: -409.579 where: short stacking energy: -163.961 Base-Backbone interact. energy: -0.001 local terms energy: -160.646877 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.504 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: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -550.142179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.142179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.680450 (E_RNA) where: Base-Base interactions energy: -397.690 where: short stacking energy: -155.767 Base-Backbone interact. energy: 0.556 local terms energy: -155.824992 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -44.815 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.278 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -518.419949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.419949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.997354 (E_RNA) where: Base-Base interactions energy: -372.417 where: short stacking energy: -137.268 Base-Backbone interact. energy: -2.077 local terms energy: -144.503515 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -37.113 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: 5, replica: 5 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -511.204432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.204432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.532513 (E_RNA) where: Base-Base interactions energy: -373.846 where: short stacking energy: -141.343 Base-Backbone interact. energy: 0.472 local terms energy: -138.158362 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -537.353135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.353135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.596523 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -151.937 Base-Backbone interact. energy: -0.280 local terms energy: -148.588135 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.600 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -46.059 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -477.944595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.944595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.736670 (E_RNA) where: Base-Base interactions energy: -350.292 where: short stacking energy: -122.611 Base-Backbone interact. energy: 0.847 local terms energy: -129.291761 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -30.740 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -485.361508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.361508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.147916 (E_RNA) where: Base-Base interactions energy: -345.864 where: short stacking energy: -130.796 Base-Backbone interact. energy: -0.458 local terms energy: -141.826482 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -36.311 Dist. restrs. and SS energy: 2.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -412.428403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.428403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.915747 (E_RNA) where: Base-Base interactions energy: -300.149 where: short stacking energy: -118.864 Base-Backbone interact. energy: 2.595 local terms energy: -127.362584 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -27.669 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 12.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -424.242900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.242900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.636757 (E_RNA) where: Base-Base interactions energy: -304.682 where: short stacking energy: -126.956 Base-Backbone interact. energy: -0.557 local terms energy: -123.397912 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 4.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -578.279017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.279017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.603277 (E_RNA) where: Base-Base interactions energy: -415.484 where: short stacking energy: -166.139 Base-Backbone interact. energy: -0.008 local terms energy: -163.111428 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -32.993 flat angles P-C4'-P energy: -25.071 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -566.834910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.834910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.968812 (E_RNA) where: Base-Base interactions energy: -413.146 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.300 local terms energy: -154.750306 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -46.410 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -558.255765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.255765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.298900 (E_RNA) where: Base-Base interactions energy: -404.043 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.004 local terms energy: -154.613176 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -31.515 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -45.955 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -534.232438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.232438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.618302 (E_RNA) where: Base-Base interactions energy: -392.339 where: short stacking energy: -147.260 Base-Backbone interact. energy: -1.907 local terms energy: -140.371860 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -32.161 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -34.482 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: 5, replica: 5 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -523.573854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.573854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.095167 (E_RNA) where: Base-Base interactions energy: -379.530 where: short stacking energy: -140.590 Base-Backbone interact. energy: 0.500 local terms energy: -145.065713 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -544.500053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.500053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.846602 (E_RNA) where: Base-Base interactions energy: -389.305 where: short stacking energy: -149.814 Base-Backbone interact. energy: -0.280 local terms energy: -155.261535 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -47.466 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -491.946995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.946995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.557107 (E_RNA) where: Base-Base interactions energy: -356.059 where: short stacking energy: -134.746 Base-Backbone interact. energy: -0.020 local terms energy: -138.478223 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -34.928 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -33.419 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: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -475.462732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.462732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.108077 (E_RNA) where: Base-Base interactions energy: -340.086 where: short stacking energy: -127.935 Base-Backbone interact. energy: -1.154 local terms energy: -135.868458 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.665 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: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -460.856507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.856507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.603477 (E_RNA) where: Base-Base interactions energy: -325.063 where: short stacking energy: -122.149 Base-Backbone interact. energy: 0.494 local terms energy: -140.034192 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 3.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -385.809101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.809101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.975337 (E_RNA) where: Base-Base interactions energy: -287.627 where: short stacking energy: -118.272 Base-Backbone interact. energy: -0.452 local terms energy: -109.897009 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -8.548 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -10.415 tors. eta vs tors. theta energy: -32.835 Dist. restrs. and SS energy: 12.166 (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: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -570.816001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.816001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.901297 (E_RNA) where: Base-Base interactions energy: -411.799 where: short stacking energy: -165.396 Base-Backbone interact. energy: -0.036 local terms energy: -159.162579 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -565.161756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.161756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.495144 (E_RNA) where: Base-Base interactions energy: -410.376 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.157 local terms energy: -154.961525 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -50.795 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -555.458991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.458991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.774959 (E_RNA) where: Base-Base interactions energy: -403.369 where: short stacking energy: -158.049 Base-Backbone interact. energy: -0.002 local terms energy: -152.853158 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -25.192 tors. eta vs tors. theta energy: -46.359 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -524.116788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.116788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.180226 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -145.811 Base-Backbone interact. energy: -0.923 local terms energy: -135.993122 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -33.368 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -36.288 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: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -516.853260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.853260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.289016 (E_RNA) where: Base-Base interactions energy: -391.111 where: short stacking energy: -144.828 Base-Backbone interact. energy: 1.511 local terms energy: -127.688986 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -37.120 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -538.435035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.435035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.936046 (E_RNA) where: Base-Base interactions energy: -386.920 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.074 local terms energy: -151.941441 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -49.556 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -479.352952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.352952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.011114 (E_RNA) where: Base-Base interactions energy: -347.559 where: short stacking energy: -129.646 Base-Backbone interact. energy: -0.246 local terms energy: -133.206608 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -32.662 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -475.630557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.630557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.852309 (E_RNA) where: Base-Base interactions energy: -343.895 where: short stacking energy: -132.109 Base-Backbone interact. energy: -0.798 local terms energy: -134.159276 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -467.371104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.371104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.324061 (E_RNA) where: Base-Base interactions energy: -344.409 where: short stacking energy: -130.272 Base-Backbone interact. energy: 2.160 local terms energy: -128.074602 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 2.953 (S_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: -369.594682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.594682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.177932 (E_RNA) where: Base-Base interactions energy: -261.919 where: short stacking energy: -106.110 Base-Backbone interact. energy: 9.025 local terms energy: -123.283921 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -26.105 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -573.488720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.488720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.814286 (E_RNA) where: Base-Base interactions energy: -415.074 where: short stacking energy: -158.347 Base-Backbone interact. energy: -0.001 local terms energy: -158.738967 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -50.305 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -563.449157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.449157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.453865 (E_RNA) where: Base-Base interactions energy: -404.025 where: short stacking energy: -161.791 Base-Backbone interact. energy: -0.003 local terms energy: -160.855846 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.430 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -559.905113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.191603 (E_RNA) where: Base-Base interactions energy: -397.911 where: short stacking energy: -157.284 Base-Backbone interact. energy: -0.290 local terms energy: -161.990568 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -32.887 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -526.670280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.670280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161914 (E_RNA) where: Base-Base interactions energy: -383.638 where: short stacking energy: -142.319 Base-Backbone interact. energy: 2.145 local terms energy: -145.668288 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -32.725 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -562.779107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.779107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155610 (E_RNA) where: Base-Base interactions energy: -410.309 where: short stacking energy: -166.226 Base-Backbone interact. energy: -0.010 local terms energy: -152.837178 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -47.882 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -511.415373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.415373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.282604 (E_RNA) where: Base-Base interactions energy: -379.750 where: short stacking energy: -143.990 Base-Backbone interact. energy: 1.003 local terms energy: -134.942107 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.406 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -469.127637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.127637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.998393 (E_RNA) where: Base-Base interactions energy: -342.193 where: short stacking energy: -129.997 Base-Backbone interact. energy: 0.507 local terms energy: -130.311878 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -34.249 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: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -481.004204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.004204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.583234 (E_RNA) where: Base-Base interactions energy: -349.280 where: short stacking energy: -128.061 Base-Backbone interact. energy: -0.587 local terms energy: -131.716793 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -33.182 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: 9, replica: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -454.506607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.506607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.676996 (E_RNA) where: Base-Base interactions energy: -333.818 where: short stacking energy: -124.590 Base-Backbone interact. energy: -1.095 local terms energy: -121.764108 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -33.227 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -359.579999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.579999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.975612 (E_RNA) where: Base-Base interactions energy: -272.817 where: short stacking energy: -107.696 Base-Backbone interact. energy: -0.539 local terms energy: -96.620115 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 10.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -576.257797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.257797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.787086 (E_RNA) where: Base-Base interactions energy: -415.305 where: short stacking energy: -166.368 Base-Backbone interact. energy: -0.008 local terms energy: -161.474229 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -50.387 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: 2, replica: 10 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -569.823890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.823890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.056928 (E_RNA) where: Base-Base interactions energy: -408.739 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.013 local terms energy: -161.949910 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.312 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -555.523220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.523220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739514 (E_RNA) where: Base-Base interactions energy: -398.257 where: short stacking energy: -155.981 Base-Backbone interact. energy: -0.593 local terms energy: -156.889582 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -35.234 flat angles P-C4'-P energy: -22.179 tors. eta vs tors. theta energy: -45.208 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -549.246977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.246977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.706677 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -154.799 Base-Backbone interact. energy: -0.010 local terms energy: -144.060125 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -45.439 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: 9 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -516.396155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.396155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.542894 (E_RNA) where: Base-Base interactions energy: -372.891 where: short stacking energy: -154.387 Base-Backbone interact. energy: -3.569 local terms energy: -141.083314 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 1.147 (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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -497.761958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.761958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.164115 (E_RNA) where: Base-Base interactions energy: -374.331 where: short stacking energy: -136.816 Base-Backbone interact. energy: -0.222 local terms energy: -123.611379 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -38.838 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: 7 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -478.110838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.110838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.895395 (E_RNA) where: Base-Base interactions energy: -359.881 where: short stacking energy: -130.634 Base-Backbone interact. energy: -0.160 local terms energy: -118.854654 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -469.943270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.943270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.626617 (E_RNA) where: Base-Base interactions energy: -344.681 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.028 local terms energy: -132.917514 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 7.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -483.770896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.770896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.932646 (E_RNA) where: Base-Base interactions energy: -359.023 where: short stacking energy: -130.538 Base-Backbone interact. energy: -0.888 local terms energy: -125.022026 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -377.416358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.416358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.417392 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -99.745 Base-Backbone interact. energy: -0.548 local terms energy: -127.269628 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -27.384 Dist. restrs. and SS energy: 10.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -585.127977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.211588 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.138 local terms energy: -160.386308 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -570.610357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.610357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.918436 (E_RNA) where: Base-Base interactions energy: -415.691 where: short stacking energy: -164.505 Base-Backbone interact. energy: -0.002 local terms energy: -155.225800 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.736 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: 3, replica: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -552.282041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.282041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.132411 (E_RNA) where: Base-Base interactions energy: -392.515 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.176 local terms energy: -160.441751 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -47.232 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: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -562.794818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.794818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043518 (E_RNA) where: Base-Base interactions energy: -413.119 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.007 local terms energy: -149.947801 where: bonds (distance) C4'-P energy: -15.741 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -47.809 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -515.067376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.067376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.848685 (E_RNA) where: Base-Base interactions energy: -377.707 where: short stacking energy: -143.698 Base-Backbone interact. energy: -0.201 local terms energy: -137.940729 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -40.147 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -491.538385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.538385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.266645 (E_RNA) where: Base-Base interactions energy: -359.310 where: short stacking energy: -127.291 Base-Backbone interact. energy: 1.586 local terms energy: -134.543170 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -32.315 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: 7, replica: 7 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -464.593318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.593318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.637884 (E_RNA) where: Base-Base interactions energy: -336.525 where: short stacking energy: -120.465 Base-Backbone interact. energy: -2.126 local terms energy: -129.413825 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -33.414 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -473.108280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.108280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.201038 (E_RNA) where: Base-Base interactions energy: -351.168 where: short stacking energy: -135.231 Base-Backbone interact. energy: -1.236 local terms energy: -126.796732 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 6.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -474.521900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.521900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.983976 (E_RNA) where: Base-Base interactions energy: -358.420 where: short stacking energy: -128.763 Base-Backbone interact. energy: -1.408 local terms energy: -116.155433 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 1.462 (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: 1 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -406.224790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.224790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.137634 (E_RNA) where: Base-Base interactions energy: -299.628 where: short stacking energy: -117.267 Base-Backbone interact. energy: -0.124 local terms energy: -116.385602 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -18.373 flat angles C4'-P-C4' energy: -28.708 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -34.722 Dist. restrs. and SS energy: 9.913 (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: 10 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -577.509454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.509454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.618704 (E_RNA) where: Base-Base interactions energy: -418.527 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.166 local terms energy: -158.925730 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -49.645 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: 443 Temperature: 0.950000 Total energy: -579.442237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.442237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.583143 (E_RNA) where: Base-Base interactions energy: -409.274 where: short stacking energy: -165.158 Base-Backbone interact. energy: -0.000 local terms energy: -170.308263 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -49.079 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: 443 Temperature: 1.000000 Total energy: -553.359726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.359726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.470650 (E_RNA) where: Base-Base interactions energy: -396.533 where: short stacking energy: -149.038 Base-Backbone interact. energy: -0.002 local terms energy: -157.265750 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -43.099 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -524.229690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.229690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.090657 (E_RNA) where: Base-Base interactions energy: -388.780 where: short stacking energy: -146.790 Base-Backbone interact. energy: 0.722 local terms energy: -137.031950 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -550.663974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.663974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.959049 (E_RNA) where: Base-Base interactions energy: -393.962 where: short stacking energy: -149.404 Base-Backbone interact. energy: -0.003 local terms energy: -156.993431 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -25.959 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -476.332767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.332767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.588941 (E_RNA) where: Base-Base interactions energy: -336.283 where: short stacking energy: -124.435 Base-Backbone interact. energy: -2.399 local terms energy: -141.906773 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -30.112 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 4.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -486.798005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.798005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.559885 (E_RNA) where: Base-Base interactions energy: -358.398 where: short stacking energy: -133.560 Base-Backbone interact. energy: -0.202 local terms energy: -130.959813 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 2.762 (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: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -490.938427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.938427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.267801 (E_RNA) where: Base-Base interactions energy: -365.625 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.531 local terms energy: -125.112130 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -32.380 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: 9, replica: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -480.484343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.484343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.227037 (E_RNA) where: Base-Base interactions energy: -353.388 where: short stacking energy: -133.299 Base-Backbone interact. energy: -2.049 local terms energy: -127.789836 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -35.459 Dist. restrs. and SS energy: 2.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -398.257326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.257326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.706277 (E_RNA) where: Base-Base interactions energy: -289.038 where: short stacking energy: -111.419 Base-Backbone interact. energy: -1.156 local terms energy: -117.512652 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -24.953 Dist. restrs. and SS energy: 9.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -579.066835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.066835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.209987 (E_RNA) where: Base-Base interactions energy: -417.903 where: short stacking energy: -168.357 Base-Backbone interact. energy: -0.002 local terms energy: -161.304780 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -46.379 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: 444 Temperature: 0.950000 Total energy: -575.860081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.860081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.941234 (E_RNA) where: Base-Base interactions energy: -420.883 where: short stacking energy: -171.028 Base-Backbone interact. energy: -0.000 local terms energy: -155.057842 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -530.480229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.480229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.176755 (E_RNA) where: Base-Base interactions energy: -389.873 where: short stacking energy: -151.740 Base-Backbone interact. energy: 1.122 local terms energy: -142.425053 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -33.960 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -43.117 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -547.315125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.315125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.667491 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -155.774 Base-Backbone interact. energy: -0.005 local terms energy: -143.981702 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -556.678917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.825851 (E_RNA) where: Base-Base interactions energy: -404.833 where: short stacking energy: -164.563 Base-Backbone interact. energy: -0.002 local terms energy: -151.990634 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -32.700 flat angles C4'-P-C4' energy: -28.928 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -47.330 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: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -477.114170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.114170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.361182 (E_RNA) where: Base-Base interactions energy: -354.619 where: short stacking energy: -132.422 Base-Backbone interact. energy: 4.623 local terms energy: -128.365409 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -38.122 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: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -484.304793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.304793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.215962 (E_RNA) where: Base-Base interactions energy: -349.003 where: short stacking energy: -128.194 Base-Backbone interact. energy: 0.072 local terms energy: -136.285400 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -33.567 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: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -484.700671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.700671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.369662 (E_RNA) where: Base-Base interactions energy: -351.274 where: short stacking energy: -134.920 Base-Backbone interact. energy: 2.775 local terms energy: -136.870936 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -480.447183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.447183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.815935 (E_RNA) where: Base-Base interactions energy: -349.085 where: short stacking energy: -134.454 Base-Backbone interact. energy: 0.628 local terms energy: -134.359064 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 2.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -397.056567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.056567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.458646 (E_RNA) where: Base-Base interactions energy: -293.604 where: short stacking energy: -106.263 Base-Backbone interact. energy: -0.750 local terms energy: -113.104933 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 10.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -575.609567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.609567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.687334 (E_RNA) where: Base-Base interactions energy: -417.752 where: short stacking energy: -168.433 Base-Backbone interact. energy: -0.029 local terms energy: -159.231407 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.325 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -572.226518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.226518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.366584 (E_RNA) where: Base-Base interactions energy: -412.075 where: short stacking energy: -162.280 Base-Backbone interact. energy: -0.724 local terms energy: -159.567324 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -33.556 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -526.247606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.247606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.724410 (E_RNA) where: Base-Base interactions energy: -384.306 where: short stacking energy: -149.753 Base-Backbone interact. energy: 0.634 local terms energy: -143.052696 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -40.132 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -566.758341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.758341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.004705 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -163.436 Base-Backbone interact. energy: -0.001 local terms energy: -160.673327 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -23.739 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -549.683563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.683563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.028052 (E_RNA) where: Base-Base interactions energy: -396.810 where: short stacking energy: -153.224 Base-Backbone interact. energy: -0.001 local terms energy: -153.940011 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -520.161073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.161073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.377930 (E_RNA) where: Base-Base interactions energy: -369.409 where: short stacking energy: -134.998 Base-Backbone interact. energy: -1.875 local terms energy: -152.093731 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -474.014530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.014530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.081919 (E_RNA) where: Base-Base interactions energy: -341.526 where: short stacking energy: -126.547 Base-Backbone interact. energy: -1.195 local terms energy: -133.360589 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -21.756 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 2.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -483.260478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.260478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.123109 (E_RNA) where: Base-Base interactions energy: -361.391 where: short stacking energy: -131.989 Base-Backbone interact. energy: 3.751 local terms energy: -131.197761 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -34.450 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.715 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -455.823981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.823981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.204306 (E_RNA) where: Base-Base interactions energy: -340.775 where: short stacking energy: -123.638 Base-Backbone interact. energy: 1.599 local terms energy: -118.028327 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -35.342 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: 10, replica: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -408.790443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.790443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.752977 (E_RNA) where: Base-Base interactions energy: -303.216 where: short stacking energy: -119.441 Base-Backbone interact. energy: -0.450 local terms energy: -117.086774 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -28.661 Dist. restrs. and SS energy: 11.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -583.957369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.957369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.337028 (E_RNA) where: Base-Base interactions energy: -423.976 where: short stacking energy: -164.484 Base-Backbone interact. energy: 1.698 local terms energy: -162.059299 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -567.509203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.509203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.023012 (E_RNA) where: Base-Base interactions energy: -417.647 where: short stacking energy: -164.076 Base-Backbone interact. energy: -0.000 local terms energy: -150.529092 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -25.143 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -48.197 Dist. restrs. and SS energy: 0.514 (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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -566.775283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.775283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.969745 (E_RNA) where: Base-Base interactions energy: -412.214 where: short stacking energy: -159.858 Base-Backbone interact. energy: -0.002 local terms energy: -154.754416 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -49.095 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -522.851646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.851646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.970878 (E_RNA) where: Base-Base interactions energy: -387.678 where: short stacking energy: -145.890 Base-Backbone interact. energy: -0.357 local terms energy: -134.935576 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -32.507 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -539.901042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.901042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.328291 (E_RNA) where: Base-Base interactions energy: -401.749 where: short stacking energy: -158.241 Base-Backbone interact. energy: -0.001 local terms energy: -138.577600 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -47.763 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -516.390394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.390394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.778184 (E_RNA) where: Base-Base interactions energy: -380.637 where: short stacking energy: -129.648 Base-Backbone interact. energy: -1.703 local terms energy: -134.438450 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.278 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -34.193 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -497.598282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.598282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.087187 (E_RNA) where: Base-Base interactions energy: -362.647 where: short stacking energy: -136.948 Base-Backbone interact. energy: -0.317 local terms energy: -135.123428 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -456.254762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.254762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.716457 (E_RNA) where: Base-Base interactions energy: -349.249 where: short stacking energy: -133.684 Base-Backbone interact. energy: -0.650 local terms energy: -107.817354 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -455.339713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.339713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.591906 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -120.036 Base-Backbone interact. energy: -0.621 local terms energy: -130.193579 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -391.457518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.457518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.574951 (E_RNA) where: Base-Base interactions energy: -282.895 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.524 local terms energy: -120.155689 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -32.920 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: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -586.702604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.702604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.975848 (E_RNA) where: Base-Base interactions energy: -420.847 where: short stacking energy: -169.911 Base-Backbone interact. energy: -0.009 local terms energy: -167.182641 where: bonds (distance) C4'-P energy: -29.567 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -578.614370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.614370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.661949 (E_RNA) where: Base-Base interactions energy: -422.336 where: short stacking energy: -163.474 Base-Backbone interact. energy: -0.001 local terms energy: -156.325049 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -46.086 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: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -553.609213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.609213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.998398 (E_RNA) where: Base-Base interactions energy: -400.613 where: short stacking energy: -159.659 Base-Backbone interact. energy: -0.001 local terms energy: -153.384559 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -45.963 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: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -545.363035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.363035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.528446 (E_RNA) where: Base-Base interactions energy: -403.894 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.093 local terms energy: -141.541740 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -25.745 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -513.704418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.704418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.144420 (E_RNA) where: Base-Base interactions energy: -375.028 where: short stacking energy: -135.841 Base-Backbone interact. energy: 0.863 local terms energy: -139.980020 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -39.465 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -508.500739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.500739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866895 (E_RNA) where: Base-Base interactions energy: -374.677 where: short stacking energy: -135.648 Base-Backbone interact. energy: -0.328 local terms energy: -134.861485 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -35.340 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: 7, replica: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -487.589597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.589597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.154259 (E_RNA) where: Base-Base interactions energy: -365.069 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.256 local terms energy: -123.828703 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -22.904 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -476.712286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.712286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.319368 (E_RNA) where: Base-Base interactions energy: -354.157 where: short stacking energy: -136.042 Base-Backbone interact. energy: -0.268 local terms energy: -122.893549 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -465.467804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.467804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.074637 (E_RNA) where: Base-Base interactions energy: -344.816 where: short stacking energy: -133.240 Base-Backbone interact. energy: 1.491 local terms energy: -124.749637 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -370.948415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.948415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995518 (E_RNA) where: Base-Base interactions energy: -271.659 where: short stacking energy: -101.174 Base-Backbone interact. energy: -0.069 local terms energy: -109.267120 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 10.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -579.244853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.244853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.823126 (E_RNA) where: Base-Base interactions energy: -409.812 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.014 local terms energy: -169.996938 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -567.250526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.250526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.411911 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -161.538 Base-Backbone interact. energy: -0.014 local terms energy: -160.990805 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -47.001 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -549.939739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.939739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.340119 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.002 local terms energy: -157.027438 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -45.949 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: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -565.976129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.976129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.034002 (E_RNA) where: Base-Base interactions energy: -412.131 where: short stacking energy: -158.406 Base-Backbone interact. energy: -0.015 local terms energy: -153.887685 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -48.481 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: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -508.838188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.838188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.011635 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -129.694 Base-Backbone interact. energy: -0.393 local terms energy: -145.683054 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -502.621981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.621981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.929444 (E_RNA) where: Base-Base interactions energy: -361.238 where: short stacking energy: -134.420 Base-Backbone interact. energy: -0.215 local terms energy: -141.476668 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -46.159 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -495.587535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.587535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.254743 (E_RNA) where: Base-Base interactions energy: -354.840 where: short stacking energy: -134.911 Base-Backbone interact. energy: 0.945 local terms energy: -143.359391 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -465.970835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.970835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.463601 (E_RNA) where: Base-Base interactions energy: -335.981 where: short stacking energy: -125.187 Base-Backbone interact. energy: 0.319 local terms energy: -132.169353 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -22.232 tors. eta vs tors. theta energy: -30.563 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -453.343450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.343450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.937135 (E_RNA) where: Base-Base interactions energy: -330.958 where: short stacking energy: -123.571 Base-Backbone interact. energy: 5.636 local terms energy: -129.615055 where: bonds (distance) C4'-P energy: -25.465 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 1.594 (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: 448 Temperature: 1.350000 Total energy: -418.915637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.915637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.669962 (E_RNA) where: Base-Base interactions energy: -293.680 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.496 local terms energy: -128.493410 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 3.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -575.228968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.228968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.510226 (E_RNA) where: Base-Base interactions energy: -406.881 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.125 local terms energy: -169.344861 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -32.751 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -565.636575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.636575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850573 (E_RNA) where: Base-Base interactions energy: -411.851 where: short stacking energy: -159.627 Base-Backbone interact. energy: -0.087 local terms energy: -153.912721 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -47.379 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: 8 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -567.737880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.737880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939450 (E_RNA) where: Base-Base interactions energy: -408.372 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.163 local terms energy: -159.405083 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -24.397 tors. eta vs tors. theta energy: -47.718 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: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -552.274235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.274235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404834 (E_RNA) where: Base-Base interactions energy: -403.204 where: short stacking energy: -160.566 Base-Backbone interact. energy: -0.240 local terms energy: -148.960896 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -528.150241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.150241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.626707 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -143.303 Base-Backbone interact. energy: -0.562 local terms energy: -137.982769 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -501.338513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.338513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.303213 (E_RNA) where: Base-Base interactions energy: -358.282 where: short stacking energy: -134.920 Base-Backbone interact. energy: -0.809 local terms energy: -143.212793 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -505.391982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.391982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.621734 (E_RNA) where: Base-Base interactions energy: -378.596 where: short stacking energy: -136.129 Base-Backbone interact. energy: 1.415 local terms energy: -128.440241 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -477.736799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.736799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.171638 (E_RNA) where: Base-Base interactions energy: -353.015 where: short stacking energy: -133.630 Base-Backbone interact. energy: 7.324 local terms energy: -132.480282 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -35.746 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -461.472763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.472763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.257860 (E_RNA) where: Base-Base interactions energy: -333.708 where: short stacking energy: -125.873 Base-Backbone interact. energy: 2.035 local terms energy: -131.584768 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.193 tors. eta vs tors. theta energy: -37.627 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: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -400.544930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.544930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.595220 (E_RNA) where: Base-Base interactions energy: -293.333 where: short stacking energy: -112.048 Base-Backbone interact. energy: 0.131 local terms energy: -112.394019 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -578.819689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.819689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.146336 (E_RNA) where: Base-Base interactions energy: -413.082 where: short stacking energy: -168.070 Base-Backbone interact. energy: -0.399 local terms energy: -165.664428 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.169 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -573.946456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.946456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.485373 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.084 local terms energy: -162.900562 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -580.904284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.023507 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.247 local terms energy: -160.067730 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -554.297301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.297301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.854548 (E_RNA) where: Base-Base interactions energy: -404.996 where: short stacking energy: -160.619 Base-Backbone interact. energy: -0.294 local terms energy: -149.564299 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -521.280037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.280037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.818012 (E_RNA) where: Base-Base interactions energy: -381.412 where: short stacking energy: -146.176 Base-Backbone interact. energy: 0.880 local terms energy: -141.285276 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -38.465 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -506.914240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.914240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.266400 (E_RNA) where: Base-Base interactions energy: -375.700 where: short stacking energy: -142.162 Base-Backbone interact. energy: 5.131 local terms energy: -138.225203 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -31.077 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -497.600978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.600978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.198905 (E_RNA) where: Base-Base interactions energy: -363.376 where: short stacking energy: -137.685 Base-Backbone interact. energy: 3.700 local terms energy: -138.522919 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -37.623 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -461.818876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.818876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.634482 (E_RNA) where: Base-Base interactions energy: -332.987 where: short stacking energy: -125.050 Base-Backbone interact. energy: -0.105 local terms energy: -130.543067 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -33.678 Dist. restrs. and SS energy: 1.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -467.007581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.007581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.157358 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.819 local terms energy: -123.957286 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -407.249289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.249289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.189741 (E_RNA) where: Base-Base interactions energy: -278.814 where: short stacking energy: -109.565 Base-Backbone interact. energy: 0.492 local terms energy: -131.868425 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -34.358 Dist. restrs. and SS energy: 2.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -581.977632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.977632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.083597 (E_RNA) where: Base-Base interactions energy: -421.770 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.007 local terms energy: -160.770307 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -575.510418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.510418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561910 (E_RNA) where: Base-Base interactions energy: -411.291 where: short stacking energy: -163.370 Base-Backbone interact. energy: -0.008 local terms energy: -164.263408 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -34.549 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -568.578564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.578564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.658550 (E_RNA) where: Base-Base interactions energy: -413.894 where: short stacking energy: -162.154 Base-Backbone interact. energy: -0.004 local terms energy: -154.760963 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -27.315 flat angles C4'-P-C4' energy: -29.903 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -558.370814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.370814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.794727 (E_RNA) where: Base-Base interactions energy: -411.201 where: short stacking energy: -164.960 Base-Backbone interact. energy: -0.001 local terms energy: -147.592363 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -46.932 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -536.120004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.120004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.427834 (E_RNA) where: Base-Base interactions energy: -393.472 where: short stacking energy: -148.925 Base-Backbone interact. energy: 0.634 local terms energy: -143.589779 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -41.564 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -500.849296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.849296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.356237 (E_RNA) where: Base-Base interactions energy: -371.329 where: short stacking energy: -137.517 Base-Backbone interact. energy: 2.114 local terms energy: -132.140742 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -483.935993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.935993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.582820 (E_RNA) where: Base-Base interactions energy: -349.126 where: short stacking energy: -129.212 Base-Backbone interact. energy: 0.298 local terms energy: -138.258867 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -35.679 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -477.078632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.078632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.502667 (E_RNA) where: Base-Base interactions energy: -354.904 where: short stacking energy: -128.411 Base-Backbone interact. energy: 1.144 local terms energy: -125.742820 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -464.183027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.183027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.301438 (E_RNA) where: Base-Base interactions energy: -344.311 where: short stacking energy: -132.291 Base-Backbone interact. energy: -1.031 local terms energy: -120.958749 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -34.905 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: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -385.289213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.289213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.395599 (E_RNA) where: Base-Base interactions energy: -287.642 where: short stacking energy: -114.928 Base-Backbone interact. energy: -0.110 local terms energy: -107.271281 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -1.935 tors. eta vs tors. theta energy: -33.334 Dist. restrs. and SS energy: 8.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -588.384918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.384918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.581406 (E_RNA) where: Base-Base interactions energy: -414.757 where: short stacking energy: -169.017 Base-Backbone interact. energy: -0.702 local terms energy: -173.122179 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -35.714 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -573.406752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.406752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.731820 (E_RNA) where: Base-Base interactions energy: -403.254 where: short stacking energy: -160.837 Base-Backbone interact. energy: -0.002 local terms energy: -170.475458 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -35.384 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.022 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -559.031425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.031425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.289946 (E_RNA) where: Base-Base interactions energy: -401.676 where: short stacking energy: -161.295 Base-Backbone interact. energy: -0.003 local terms energy: -157.610836 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -34.208 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -46.319 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -549.721152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.721152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.795617 (E_RNA) where: Base-Base interactions energy: -401.074 where: short stacking energy: -157.483 Base-Backbone interact. energy: -0.066 local terms energy: -148.656162 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -513.297909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.297909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.897177 (E_RNA) where: Base-Base interactions energy: -368.337 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.147 local terms energy: -145.413651 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -508.966152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.966152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.598972 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -137.783 Base-Backbone interact. energy: 0.036 local terms energy: -131.735267 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -39.263 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -480.215338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.215338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.671272 (E_RNA) where: Base-Base interactions energy: -346.127 where: short stacking energy: -130.307 Base-Backbone interact. energy: 0.863 local terms energy: -137.617448 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -34.914 Dist. restrs. and SS energy: 2.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -489.679876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.679876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.075583 (E_RNA) where: Base-Base interactions energy: -356.942 where: short stacking energy: -128.109 Base-Backbone interact. energy: 4.315 local terms energy: -137.448764 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -447.874270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.874270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.884365 (E_RNA) where: Base-Base interactions energy: -335.930 where: short stacking energy: -122.822 Base-Backbone interact. energy: 1.168 local terms energy: -116.122203 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -33.473 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -386.579143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.579143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.225609 (E_RNA) where: Base-Base interactions energy: -289.775 where: short stacking energy: -102.704 Base-Backbone interact. energy: -0.558 local terms energy: -101.892515 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -27.847 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -583.669439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.669439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.859322 (E_RNA) where: Base-Base interactions energy: -412.814 where: short stacking energy: -167.257 Base-Backbone interact. energy: -0.338 local terms energy: -170.707827 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -48.596 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -574.916334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.916334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.301295 (E_RNA) where: Base-Base interactions energy: -404.223 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.008 local terms energy: -171.180081 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -34.522 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -559.867969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.867969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.654235 (E_RNA) where: Base-Base interactions energy: -403.632 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.002 local terms energy: -158.200064 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -551.322784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.322784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.558524 (E_RNA) where: Base-Base interactions energy: -399.830 where: short stacking energy: -155.585 Base-Backbone interact. energy: -0.006 local terms energy: -151.723129 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -25.713 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -48.334 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: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -506.739559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.739559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.374859 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -138.879 Base-Backbone interact. energy: 1.938 local terms energy: -138.863288 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -514.694769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.694769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.584080 (E_RNA) where: Base-Base interactions energy: -372.633 where: short stacking energy: -147.378 Base-Backbone interact. energy: -0.183 local terms energy: -142.767950 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -39.919 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: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -485.081501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.081501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.212500 (E_RNA) where: Base-Base interactions energy: -358.505 where: short stacking energy: -135.278 Base-Backbone interact. energy: 0.664 local terms energy: -131.371279 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 4.131 (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: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -487.664287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.664287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.381380 (E_RNA) where: Base-Base interactions energy: -371.297 where: short stacking energy: -134.374 Base-Backbone interact. energy: 0.481 local terms energy: -117.866769 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -14.956 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -28.875 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -447.277663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.277663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.806946 (E_RNA) where: Base-Base interactions energy: -319.444 where: short stacking energy: -121.371 Base-Backbone interact. energy: 0.692 local terms energy: -130.055026 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -32.210 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -370.016357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.016357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.312895 (E_RNA) where: Base-Base interactions energy: -269.401 where: short stacking energy: -108.571 Base-Backbone interact. energy: -0.076 local terms energy: -104.348727 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -25.812 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -585.858912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.858912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183129 (E_RNA) where: Base-Base interactions energy: -416.656 where: short stacking energy: -169.210 Base-Backbone interact. energy: -0.040 local terms energy: -169.487554 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -51.385 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -579.850866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.066023 (E_RNA) where: Base-Base interactions energy: -415.383 where: short stacking energy: -163.311 Base-Backbone interact. energy: -0.911 local terms energy: -163.811448 where: bonds (distance) C4'-P energy: -24.543 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -561.362452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.362452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.758930 (E_RNA) where: Base-Base interactions energy: -400.125 where: short stacking energy: -156.151 Base-Backbone interact. energy: -0.001 local terms energy: -161.633496 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -26.504 tors. eta vs tors. theta energy: -51.664 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -546.640478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.640478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.934967 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -154.934 Base-Backbone interact. energy: -0.420 local terms energy: -145.046042 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -23.986 tors. eta vs tors. theta energy: -46.895 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -521.667794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.667794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.264770 (E_RNA) where: Base-Base interactions energy: -379.364 where: short stacking energy: -143.061 Base-Backbone interact. energy: -1.450 local terms energy: -141.450813 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -37.193 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -493.611365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.611365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.731020 (E_RNA) where: Base-Base interactions energy: -368.381 where: short stacking energy: -140.643 Base-Backbone interact. energy: -0.784 local terms energy: -125.565302 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 1.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -488.122272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.122272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.190347 (E_RNA) where: Base-Base interactions energy: -357.129 where: short stacking energy: -131.877 Base-Backbone interact. energy: 0.148 local terms energy: -132.209105 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -473.875064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.875064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.638055 (E_RNA) where: Base-Base interactions energy: -359.131 where: short stacking energy: -124.114 Base-Backbone interact. energy: 0.932 local terms energy: -118.439256 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -32.788 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -443.511247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.511247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.809125 (E_RNA) where: Base-Base interactions energy: -321.167 where: short stacking energy: -118.425 Base-Backbone interact. energy: -0.226 local terms energy: -125.415765 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 3.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -413.238947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.238947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.683725 (E_RNA) where: Base-Base interactions energy: -312.654 where: short stacking energy: -115.914 Base-Backbone interact. energy: -0.323 local terms energy: -107.067133 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -27.300 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -575.998318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.998318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.113731 (E_RNA) where: Base-Base interactions energy: -410.395 where: short stacking energy: -164.719 Base-Backbone interact. energy: -0.002 local terms energy: -165.716879 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -48.157 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: 455 Temperature: 0.950000 Total energy: -569.552634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.552634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.822392 (E_RNA) where: Base-Base interactions energy: -415.536 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.007 local terms energy: -154.279376 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.607 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -565.802715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.802715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.802715 (E_RNA) where: Base-Base interactions energy: -405.724 where: short stacking energy: -153.267 Base-Backbone interact. energy: -0.057 local terms energy: -160.388186 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -49.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -510.135689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.135689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.776927 (E_RNA) where: Base-Base interactions energy: -366.912 where: short stacking energy: -136.878 Base-Backbone interact. energy: -0.229 local terms energy: -143.636407 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -39.787 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: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -543.133107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.133107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.654827 (E_RNA) where: Base-Base interactions energy: -399.435 where: short stacking energy: -156.956 Base-Backbone interact. energy: -0.206 local terms energy: -144.013890 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -515.615637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.615637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.682229 (E_RNA) where: Base-Base interactions energy: -381.119 where: short stacking energy: -144.845 Base-Backbone interact. energy: 0.029 local terms energy: -135.591780 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.323 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -499.782773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.782773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.268761 (E_RNA) where: Base-Base interactions energy: -367.262 where: short stacking energy: -140.321 Base-Backbone interact. energy: -0.016 local terms energy: -132.990982 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -39.631 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -459.252766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.252766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.579432 (E_RNA) where: Base-Base interactions energy: -338.843 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.891 local terms energy: -125.106583 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -450.552635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.552635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.836101 (E_RNA) where: Base-Base interactions energy: -329.597 where: short stacking energy: -128.687 Base-Backbone interact. energy: 0.599 local terms energy: -128.838817 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 7.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -416.961560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.961560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.921808 (E_RNA) where: Base-Base interactions energy: -295.541 where: short stacking energy: -107.846 Base-Backbone interact. energy: -0.404 local terms energy: -132.114749 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -32.632 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -591.717203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.717203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.050859 (E_RNA) where: Base-Base interactions energy: -422.217 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.157 local terms energy: -169.676380 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.114 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -578.361964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.361964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.680284 (E_RNA) where: Base-Base interactions energy: -406.324 where: short stacking energy: -163.257 Base-Backbone interact. energy: -0.024 local terms energy: -172.332205 where: bonds (distance) C4'-P energy: -36.584 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -25.567 tors. eta vs tors. theta energy: -47.729 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -558.420415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.420415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.517061 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -164.297 Base-Backbone interact. energy: -0.003 local terms energy: -149.622823 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -512.665930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.665930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.810118 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -148.781 Base-Backbone interact. energy: 1.988 local terms energy: -135.339305 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -548.924376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.924376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.355336 (E_RNA) where: Base-Base interactions energy: -397.421 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.032 local terms energy: -151.902322 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -517.156528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.156528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287285 (E_RNA) where: Base-Base interactions energy: -392.798 where: short stacking energy: -150.747 Base-Backbone interact. energy: 3.108 local terms energy: -127.596929 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -17.501 tors. eta vs tors. theta energy: -35.643 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: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -477.889925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.889925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.728692 (E_RNA) where: Base-Base interactions energy: -344.784 where: short stacking energy: -135.188 Base-Backbone interact. energy: -1.698 local terms energy: -134.245855 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -32.543 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -36.123 Dist. restrs. and SS energy: 2.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -477.709479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.709479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.558246 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -135.622 Base-Backbone interact. energy: -0.051 local terms energy: -122.140249 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -36.687 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: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -397.522195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.522195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.290524 (E_RNA) where: Base-Base interactions energy: -283.425 where: short stacking energy: -111.973 Base-Backbone interact. energy: 0.045 local terms energy: -123.307905 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -449.859754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.859754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.325456 (E_RNA) where: Base-Base interactions energy: -340.652 where: short stacking energy: -130.083 Base-Backbone interact. energy: -1.987 local terms energy: -114.679602 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.993 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -580.343523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.343523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.797833 (E_RNA) where: Base-Base interactions energy: -418.966 where: short stacking energy: -165.169 Base-Backbone interact. energy: -0.005 local terms energy: -161.826985 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -569.575366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.575366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.695059 (E_RNA) where: Base-Base interactions energy: -409.689 where: short stacking energy: -161.256 Base-Backbone interact. energy: -0.007 local terms energy: -160.478856 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -569.405101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.405101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.738855 (E_RNA) where: Base-Base interactions energy: -413.167 where: short stacking energy: -170.667 Base-Backbone interact. energy: -0.291 local terms energy: -156.280368 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -33.043 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -51.155 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: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -553.577029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.577029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.802531 (E_RNA) where: Base-Base interactions energy: -400.898 where: short stacking energy: -157.097 Base-Backbone interact. energy: -0.649 local terms energy: -152.255288 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -511.454395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.454395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.438389 (E_RNA) where: Base-Base interactions energy: -374.147 where: short stacking energy: -143.821 Base-Backbone interact. energy: -0.097 local terms energy: -138.193882 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -37.140 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -492.384478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534752 (E_RNA) where: Base-Base interactions energy: -360.909 where: short stacking energy: -132.509 Base-Backbone interact. energy: 0.535 local terms energy: -132.583532 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -474.772944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.772944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.995683 (E_RNA) where: Base-Base interactions energy: -347.488 where: short stacking energy: -118.222 Base-Backbone interact. energy: 0.198 local terms energy: -129.706308 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -31.216 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -484.984479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.984479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.698173 (E_RNA) where: Base-Base interactions energy: -370.436 where: short stacking energy: -138.812 Base-Backbone interact. energy: -0.143 local terms energy: -115.119094 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -37.098 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: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -419.489209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.489209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.238258 (E_RNA) where: Base-Base interactions energy: -305.000 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.234 local terms energy: -124.353718 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -18.020 tors. eta vs tors. theta energy: -32.643 Dist. restrs. and SS energy: 9.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -426.814167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.814167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.070158 (E_RNA) where: Base-Base interactions energy: -319.702 where: short stacking energy: -117.142 Base-Backbone interact. energy: 0.556 local terms energy: -109.923750 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -567.022953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.022953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.068562 (E_RNA) where: Base-Base interactions energy: -407.899 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.179 local terms energy: -159.467178 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -46.884 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -569.719659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.719659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777642 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -162.407 Base-Backbone interact. energy: -0.006 local terms energy: -166.947723 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -37.114 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.407 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: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -575.134285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.134285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.412292 (E_RNA) where: Base-Base interactions energy: -415.506 where: short stacking energy: -166.035 Base-Backbone interact. energy: -0.002 local terms energy: -159.903926 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -43.405 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -549.661601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.661601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.735389 (E_RNA) where: Base-Base interactions energy: -396.859 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.028 local terms energy: -152.848424 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -25.947 tors. eta vs tors. theta energy: -46.475 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -507.739778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.739778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.169898 (E_RNA) where: Base-Base interactions energy: -379.119 where: short stacking energy: -139.269 Base-Backbone interact. energy: 1.482 local terms energy: -130.532825 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -39.612 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -505.472096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.472096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.148858 (E_RNA) where: Base-Base interactions energy: -369.988 where: short stacking energy: -141.570 Base-Backbone interact. energy: -1.171 local terms energy: -134.989708 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -38.091 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: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -501.379551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.379551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.046575 (E_RNA) where: Base-Base interactions energy: -371.829 where: short stacking energy: -143.778 Base-Backbone interact. energy: 1.078 local terms energy: -131.295213 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -32.293 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -462.950035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.950035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.465887 (E_RNA) where: Base-Base interactions energy: -346.503 where: short stacking energy: -128.742 Base-Backbone interact. energy: -0.848 local terms energy: -123.114293 where: bonds (distance) C4'-P energy: -24.039 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -28.713 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -455.462212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.462212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.630071 (E_RNA) where: Base-Base interactions energy: -340.851 where: short stacking energy: -118.448 Base-Backbone interact. energy: 0.267 local terms energy: -116.050010 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -32.795 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -395.481150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.481150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.589335 (E_RNA) where: Base-Base interactions energy: -273.713 where: short stacking energy: -101.638 Base-Backbone interact. energy: -0.160 local terms energy: -125.924093 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -563.767109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.767109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.011489 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.001 local terms energy: -160.142495 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -24.925 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -574.468160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.468160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.601192 (E_RNA) where: Base-Base interactions energy: -410.296 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.006 local terms energy: -164.298392 where: bonds (distance) C4'-P energy: -27.639 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -36.185 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -47.118 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -570.272649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.451229 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -161.222 Base-Backbone interact. energy: 0.588 local terms energy: -163.341508 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -46.881 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -547.657297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.657297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.903927 (E_RNA) where: Base-Base interactions energy: -395.615 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.008 local terms energy: -152.280779 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -519.758881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.758881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.203888 (E_RNA) where: Base-Base interactions energy: -374.115 where: short stacking energy: -140.185 Base-Backbone interact. energy: -0.719 local terms energy: -145.370351 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -39.642 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: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -510.261468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.261468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.626337 (E_RNA) where: Base-Base interactions energy: -375.458 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.089 local terms energy: -135.079414 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -37.214 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: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -493.551072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.551072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.391996 (E_RNA) where: Base-Base interactions energy: -356.089 where: short stacking energy: -135.964 Base-Backbone interact. energy: -0.944 local terms energy: -138.359101 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -41.630 Dist. restrs. and SS energy: 1.841 (S_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: 459 Temperature: 1.250000 Total energy: -465.777562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.777562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.806319 (E_RNA) where: Base-Base interactions energy: -333.831 where: short stacking energy: -128.318 Base-Backbone interact. energy: -0.268 local terms energy: -134.707683 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -34.556 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: 9, replica: 4 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -439.556860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.556860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.083737 (E_RNA) where: Base-Base interactions energy: -321.548 where: short stacking energy: -121.883 Base-Backbone interact. energy: 1.158 local terms energy: -122.856877 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 3.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -433.531348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.531348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.952611 (E_RNA) where: Base-Base interactions energy: -307.965 where: short stacking energy: -119.757 Base-Backbone interact. energy: -1.074 local terms energy: -133.053961 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -28.840 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 8.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -577.152518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.152518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.409614 (E_RNA) where: Base-Base interactions energy: -413.351 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.281 local terms energy: -163.778106 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -31.677 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -47.920 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -567.358782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.358782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.646705 (E_RNA) where: Base-Base interactions energy: -402.824 where: short stacking energy: -155.692 Base-Backbone interact. energy: -0.000 local terms energy: -164.822225 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -564.791748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.791748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.928099 (E_RNA) where: Base-Base interactions energy: -395.008 where: short stacking energy: -162.455 Base-Backbone interact. energy: -0.002 local terms energy: -169.918970 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -48.253 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -534.660470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.660470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.342205 (E_RNA) where: Base-Base interactions energy: -388.583 where: short stacking energy: -148.081 Base-Backbone interact. energy: -0.651 local terms energy: -146.710209 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -47.388 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -513.213178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.213178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.639687 (E_RNA) where: Base-Base interactions energy: -383.983 where: short stacking energy: -136.812 Base-Backbone interact. energy: -0.320 local terms energy: -129.336836 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -511.653228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.653228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.626846 (E_RNA) where: Base-Base interactions energy: -369.671 where: short stacking energy: -137.220 Base-Backbone interact. energy: 2.729 local terms energy: -145.684382 where: bonds (distance) C4'-P energy: -29.750 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -37.102 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -475.218217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.218217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456378 (E_RNA) where: Base-Base interactions energy: -346.251 where: short stacking energy: -131.126 Base-Backbone interact. energy: 0.243 local terms energy: -133.447725 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 4.238 (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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -498.099563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.099563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.396085 (E_RNA) where: Base-Base interactions energy: -367.935 where: short stacking energy: -139.631 Base-Backbone interact. energy: -0.412 local terms energy: -130.048837 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.651 tors. eta vs tors. theta energy: -40.798 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -415.404744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.404744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.831489 (E_RNA) where: Base-Base interactions energy: -297.068 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.435 local terms energy: -128.328433 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 10.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -435.799188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.799188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.022990 (E_RNA) where: Base-Base interactions energy: -326.124 where: short stacking energy: -123.038 Base-Backbone interact. energy: -0.375 local terms energy: -112.523982 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 3.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -582.491831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.491831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.920738 (E_RNA) where: Base-Base interactions energy: -414.923 where: short stacking energy: -166.258 Base-Backbone interact. energy: -0.002 local terms energy: -167.996417 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.310 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: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -580.849409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.849409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.060288 (E_RNA) where: Base-Base interactions energy: -414.399 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.289 local terms energy: -166.372220 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -32.526 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -47.309 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -555.811569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.811569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.250883 (E_RNA) where: Base-Base interactions energy: -402.466 where: short stacking energy: -159.170 Base-Backbone interact. energy: -0.617 local terms energy: -153.168085 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -46.792 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: 4, replica: 5 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -514.290257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.290257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.543782 (E_RNA) where: Base-Base interactions energy: -373.552 where: short stacking energy: -136.451 Base-Backbone interact. energy: 0.290 local terms energy: -141.281170 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.205 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -544.138869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.138869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.494124 (E_RNA) where: Base-Base interactions energy: -394.328 where: short stacking energy: -156.666 Base-Backbone interact. energy: -0.013 local terms energy: -150.606785 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.355 (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: 7 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -481.590280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.590280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.194982 (E_RNA) where: Base-Base interactions energy: -355.926 where: short stacking energy: -132.476 Base-Backbone interact. energy: 0.462 local terms energy: -127.730705 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -20.308 tors. eta vs tors. theta energy: -36.089 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -506.049477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.049477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.851071 (E_RNA) where: Base-Base interactions energy: -373.850 where: short stacking energy: -144.290 Base-Backbone interact. energy: -1.851 local terms energy: -131.150032 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -35.418 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: 461 Temperature: 1.250000 Total energy: -437.612707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.612707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.138714 (E_RNA) where: Base-Base interactions energy: -324.302 where: short stacking energy: -125.372 Base-Backbone interact. energy: -1.577 local terms energy: -118.259545 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 6.526 (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: 461 Temperature: 1.300000 Total energy: -456.650825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.650825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.460061 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -123.079 Base-Backbone interact. energy: -1.011 local terms energy: -118.371105 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -34.380 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: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -431.171666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.171666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.227121 (E_RNA) where: Base-Base interactions energy: -306.881 where: short stacking energy: -114.727 Base-Backbone interact. energy: 0.046 local terms energy: -127.391694 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -34.730 Dist. restrs. and SS energy: 3.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -581.966712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.966712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.070457 (E_RNA) where: Base-Base interactions energy: -420.421 where: short stacking energy: -171.071 Base-Backbone interact. energy: -0.004 local terms energy: -161.645884 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -51.333 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: 462 Temperature: 0.950000 Total energy: -572.361279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.361279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513341 (E_RNA) where: Base-Base interactions energy: -412.188 where: short stacking energy: -169.693 Base-Backbone interact. energy: -0.002 local terms energy: -160.323845 where: bonds (distance) C4'-P energy: -26.381 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -32.761 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.415 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: 462 Temperature: 1.000000 Total energy: -559.937365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.937365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.433116 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -160.330 Base-Backbone interact. energy: -0.003 local terms energy: -149.453687 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -518.364226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.364226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.872749 (E_RNA) where: Base-Base interactions energy: -382.579 where: short stacking energy: -140.951 Base-Backbone interact. energy: -0.858 local terms energy: -135.435168 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -40.357 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: 5, replica: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -540.664637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.664637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.887791 (E_RNA) where: Base-Base interactions energy: -391.720 where: short stacking energy: -153.667 Base-Backbone interact. energy: -0.267 local terms energy: -148.900990 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -480.833475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.833475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330412 (E_RNA) where: Base-Base interactions energy: -350.130 where: short stacking energy: -140.690 Base-Backbone interact. energy: 2.411 local terms energy: -134.611496 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -36.044 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: 462 Temperature: 1.200000 Total energy: -501.270962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.270962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.576384 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -145.302 Base-Backbone interact. energy: 0.893 local terms energy: -132.983366 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -420.423801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.423801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.704280 (E_RNA) where: Base-Base interactions energy: -306.249 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.246 local terms energy: -124.443750 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 10.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -473.936201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.936201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.946361 (E_RNA) where: Base-Base interactions energy: -346.043 where: short stacking energy: -132.462 Base-Backbone interact. energy: -0.300 local terms energy: -131.603115 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 4.010 (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: 462 Temperature: 1.350000 Total energy: -419.489283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.489283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.080615 (E_RNA) where: Base-Base interactions energy: -321.377 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.282 local terms energy: -98.421365 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -26.316 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -581.378644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.378644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.486569 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -170.657 Base-Backbone interact. energy: -0.001 local terms energy: -159.753437 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -571.941307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.941307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.038685 (E_RNA) where: Base-Base interactions energy: -408.915 where: short stacking energy: -158.710 Base-Backbone interact. energy: -0.004 local terms energy: -163.746099 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -28.692 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -554.815754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.815754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.050538 (E_RNA) where: Base-Base interactions energy: -393.428 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.281 local terms energy: -161.341002 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -21.767 tors. eta vs tors. theta energy: -47.433 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -535.287991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.287991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.615741 (E_RNA) where: Base-Base interactions energy: -383.501 where: short stacking energy: -146.444 Base-Backbone interact. energy: -0.047 local terms energy: -152.581059 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -524.381799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.381799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.631085 (E_RNA) where: Base-Base interactions energy: -378.773 where: short stacking energy: -146.662 Base-Backbone interact. energy: 0.761 local terms energy: -146.619096 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -45.756 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: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -487.592185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.592185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.626698 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -140.903 Base-Backbone interact. energy: 2.668 local terms energy: -122.956747 where: bonds (distance) C4'-P energy: -14.812 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -467.958847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.958847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.862644 (E_RNA) where: Base-Base interactions energy: -337.961 where: short stacking energy: -127.448 Base-Backbone interact. energy: 0.002 local terms energy: -132.902782 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -31.553 Dist. restrs. and SS energy: 2.904 (S_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: 463 Temperature: 1.250000 Total energy: -465.576840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.576840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.164238 (E_RNA) where: Base-Base interactions energy: -335.160 where: short stacking energy: -122.711 Base-Backbone interact. energy: -1.822 local terms energy: -134.182552 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -35.154 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -419.786974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.786974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.424504 (E_RNA) where: Base-Base interactions energy: -314.752 where: short stacking energy: -124.703 Base-Backbone interact. energy: -0.378 local terms energy: -110.980988 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -30.894 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -427.679043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.679043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.095416 (E_RNA) where: Base-Base interactions energy: -323.344 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.188 local terms energy: -104.563523 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -10.774 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -29.372 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: 1, replica: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -581.300902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.300902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.431647 (E_RNA) where: Base-Base interactions energy: -414.715 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.398 local terms energy: -166.318656 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -31.803 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -46.934 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: 464 Temperature: 0.950000 Total energy: -561.372986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.372986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.103301 (E_RNA) where: Base-Base interactions energy: -401.252 where: short stacking energy: -164.984 Base-Backbone interact. energy: -0.586 local terms energy: -160.264784 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -34.462 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -49.856 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: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -558.125602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.125602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.800076 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -160.495 Base-Backbone interact. energy: -0.067 local terms energy: -152.753177 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -555.413399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.413399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534097 (E_RNA) where: Base-Base interactions energy: -404.972 where: short stacking energy: -157.059 Base-Backbone interact. energy: -0.049 local terms energy: -150.513158 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -46.085 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -543.241442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.241442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.537547 (E_RNA) where: Base-Base interactions energy: -396.720 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.000 local terms energy: -146.817573 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -504.920664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.920664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.108504 (E_RNA) where: Base-Base interactions energy: -383.856 where: short stacking energy: -142.891 Base-Backbone interact. energy: 1.302 local terms energy: -122.554167 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -24.353 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -34.220 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: 7, replica: 7 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -467.423779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.423779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.541060 (E_RNA) where: Base-Base interactions energy: -350.937 where: short stacking energy: -143.060 Base-Backbone interact. energy: 1.902 local terms energy: -121.581412 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -30.223 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -474.253668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.253668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.435220 (E_RNA) where: Base-Base interactions energy: -357.388 where: short stacking energy: -128.109 Base-Backbone interact. energy: -1.047 local terms energy: -117.999445 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -34.051 Dist. restrs. and SS energy: 2.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -458.671658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.671658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.262661 (E_RNA) where: Base-Base interactions energy: -343.406 where: short stacking energy: -124.657 Base-Backbone interact. energy: 1.158 local terms energy: -120.014653 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 3.591 (S_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: 464 Temperature: 1.350000 Total energy: -410.220715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.220715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.411357 (E_RNA) where: Base-Base interactions energy: -306.207 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.016 local terms energy: -110.188687 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -32.272 Dist. restrs. and SS energy: 6.191 (S_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: 465 Temperature: 0.900000 Total energy: -581.088166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.088166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.142942 (E_RNA) where: Base-Base interactions energy: -421.324 where: short stacking energy: -166.447 Base-Backbone interact. energy: -0.007 local terms energy: -159.811822 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -23.134 tors. eta vs tors. theta energy: -52.279 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: 465 Temperature: 0.950000 Total energy: -565.377824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.377824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.461394 (E_RNA) where: Base-Base interactions energy: -412.569 where: short stacking energy: -166.228 Base-Backbone interact. energy: -0.127 local terms energy: -152.765216 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -49.830 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: 465 Temperature: 1.000000 Total energy: -549.066231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.066231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.202502 (E_RNA) where: Base-Base interactions energy: -401.602 where: short stacking energy: -158.012 Base-Backbone interact. energy: -0.035 local terms energy: -147.863832 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -44.162 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -554.187987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.187987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.332601 (E_RNA) where: Base-Base interactions energy: -408.732 where: short stacking energy: -162.438 Base-Backbone interact. energy: -0.280 local terms energy: -145.320448 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -31.127 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -48.710 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: 5 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -551.937522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.937522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242494 (E_RNA) where: Base-Base interactions energy: -398.337 where: short stacking energy: -157.766 Base-Backbone interact. energy: -0.025 local terms energy: -153.880631 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -31.504 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -52.033 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: 7 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -486.070371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.070371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.801842 (E_RNA) where: Base-Base interactions energy: -354.930 where: short stacking energy: -139.121 Base-Backbone interact. energy: -1.213 local terms energy: -131.659493 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -32.443 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: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -515.990119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.990119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.168847 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -137.894 Base-Backbone interact. energy: -0.663 local terms energy: -142.111544 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -33.509 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -471.867336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.867336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.851526 (E_RNA) where: Base-Base interactions energy: -342.346 where: short stacking energy: -120.003 Base-Backbone interact. energy: -0.220 local terms energy: -130.286070 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -32.768 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -449.154409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.154409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.138499 (E_RNA) where: Base-Base interactions energy: -326.077 where: short stacking energy: -119.233 Base-Backbone interact. energy: -0.690 local terms energy: -124.371472 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -411.968602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.968602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.277534 (E_RNA) where: Base-Base interactions energy: -309.738 where: short stacking energy: -124.210 Base-Backbone interact. energy: 1.746 local terms energy: -112.284616 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -26.423 Dist. restrs. and SS energy: 8.309 (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: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -568.048563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.048563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.263079 (E_RNA) where: Base-Base interactions energy: -408.034 where: short stacking energy: -160.489 Base-Backbone interact. energy: -0.014 local terms energy: -160.412002 where: bonds (distance) C4'-P energy: -27.670 bonds (distance) P-C4' energy: -30.799 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -48.652 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -582.355277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.355277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.480895 (E_RNA) where: Base-Base interactions energy: -417.923 where: short stacking energy: -167.236 Base-Backbone interact. energy: -0.006 local terms energy: -164.552408 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -29.491 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -48.445 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: 466 Temperature: 1.000000 Total energy: -551.026419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.026419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.168189 (E_RNA) where: Base-Base interactions energy: -401.547 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.334 local terms energy: -149.287517 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -28.545 tors. eta vs tors. theta energy: -42.912 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -554.398449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.398449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806679 (E_RNA) where: Base-Base interactions energy: -405.181 where: short stacking energy: -164.151 Base-Backbone interact. energy: -0.297 local terms energy: -149.328965 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -499.802261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.802261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.696010 (E_RNA) where: Base-Base interactions energy: -357.846 where: short stacking energy: -132.884 Base-Backbone interact. energy: -0.629 local terms energy: -142.221246 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.408 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -37.412 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -539.593740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.593740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.119211 (E_RNA) where: Base-Base interactions energy: -389.603 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.003 local terms energy: -150.513214 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -473.975085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.975085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.056231 (E_RNA) where: Base-Base interactions energy: -343.773 where: short stacking energy: -134.912 Base-Backbone interact. energy: -0.718 local terms energy: -135.565517 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -493.294004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.294004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.192838 (E_RNA) where: Base-Base interactions energy: -365.515 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.019 local terms energy: -128.658456 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -38.987 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: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -471.993404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.993404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.155539 (E_RNA) where: Base-Base interactions energy: -350.033 where: short stacking energy: -124.924 Base-Backbone interact. energy: 0.844 local terms energy: -126.554124 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -33.380 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -435.070001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.070001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.473243 (E_RNA) where: Base-Base interactions energy: -318.888 where: short stacking energy: -116.603 Base-Backbone interact. energy: -0.250 local terms energy: -117.335356 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -31.523 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -570.551359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.551359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.832568 (E_RNA) where: Base-Base interactions energy: -409.491 where: short stacking energy: -163.851 Base-Backbone interact. energy: -0.183 local terms energy: -161.159192 where: bonds (distance) C4'-P energy: -26.477 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -49.469 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -562.867768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.956833 (E_RNA) where: Base-Base interactions energy: -407.890 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.914 local terms energy: -154.419140 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -561.733891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.836626 (E_RNA) where: Base-Base interactions energy: -402.352 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.025 local terms energy: -159.460022 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -48.218 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: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -558.050364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.050364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456647 (E_RNA) where: Base-Base interactions energy: -407.337 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.011 local terms energy: -151.108694 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -30.648 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -486.753395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.753395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.347906 (E_RNA) where: Base-Base interactions energy: -358.773 where: short stacking energy: -135.386 Base-Backbone interact. energy: -0.274 local terms energy: -131.301502 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 3.595 (S_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: -540.153901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.153901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.821250 (E_RNA) where: Base-Base interactions energy: -385.722 where: short stacking energy: -156.403 Base-Backbone interact. energy: -0.001 local terms energy: -155.098085 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -35.172 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -476.469556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.469556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.650734 (E_RNA) where: Base-Base interactions energy: -348.961 where: short stacking energy: -130.282 Base-Backbone interact. energy: 0.256 local terms energy: -128.945400 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -36.823 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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -479.263783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.263783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.534847 (E_RNA) where: Base-Base interactions energy: -360.764 where: short stacking energy: -125.412 Base-Backbone interact. energy: -1.145 local terms energy: -117.625659 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -32.228 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -447.308518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.308518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.985174 (E_RNA) where: Base-Base interactions energy: -329.074 where: short stacking energy: -128.437 Base-Backbone interact. energy: -0.036 local terms energy: -121.076708 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -7.686 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 2.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -422.666866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.666866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.835702 (E_RNA) where: Base-Base interactions energy: -303.312 where: short stacking energy: -120.420 Base-Backbone interact. energy: -0.049 local terms energy: -125.474011 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -31.161 Dist. restrs. and SS energy: 6.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -581.409416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.409416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.716868 (E_RNA) where: Base-Base interactions energy: -415.934 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.579 local terms energy: -165.203776 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -47.727 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: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -545.300347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.300347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.650141 (E_RNA) where: Base-Base interactions energy: -406.273 where: short stacking energy: -162.991 Base-Backbone interact. energy: -0.525 local terms energy: -139.001298 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -557.027919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.027919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.303659 (E_RNA) where: Base-Base interactions energy: -409.194 where: short stacking energy: -159.806 Base-Backbone interact. energy: -0.108 local terms energy: -148.001526 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -47.380 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: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -555.013122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.013122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.496302 (E_RNA) where: Base-Base interactions energy: -398.775 where: short stacking energy: -163.073 Base-Backbone interact. energy: -0.022 local terms energy: -156.699622 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -545.392319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.610248 (E_RNA) where: Base-Base interactions energy: -402.515 where: short stacking energy: -160.781 Base-Backbone interact. energy: -0.004 local terms energy: -143.090993 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -47.778 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: 468 Temperature: 1.150000 Total energy: -481.919430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.919430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.296420 (E_RNA) where: Base-Base interactions energy: -343.198 where: short stacking energy: -132.161 Base-Backbone interact. energy: -0.109 local terms energy: -140.989529 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -31.885 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.647 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: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -487.108445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.108445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.017141 (E_RNA) where: Base-Base interactions energy: -366.665 where: short stacking energy: -136.953 Base-Backbone interact. energy: 0.442 local terms energy: -121.793207 where: bonds (distance) C4'-P energy: -9.798 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -476.130069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.130069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.701876 (E_RNA) where: Base-Base interactions energy: -350.957 where: short stacking energy: -140.032 Base-Backbone interact. energy: -0.543 local terms energy: -127.201929 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 2.572 (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: 468 Temperature: 1.300000 Total energy: -451.538774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.538774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.090120 (E_RNA) where: Base-Base interactions energy: -341.130 where: short stacking energy: -126.903 Base-Backbone interact. energy: 6.045 local terms energy: -119.016751 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 2.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -423.426798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.426798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.456288 (E_RNA) where: Base-Base interactions energy: -310.421 where: short stacking energy: -112.494 Base-Backbone interact. energy: 0.436 local terms energy: -119.471157 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 6.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -585.316327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.442695 (E_RNA) where: Base-Base interactions energy: -421.518 where: short stacking energy: -165.566 Base-Backbone interact. energy: -0.044 local terms energy: -164.055043 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -28.777 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -24.777 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.126 (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: 469 Temperature: 0.950000 Total energy: -565.325561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.325561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396909 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -164.148 Base-Backbone interact. energy: -0.239 local terms energy: -155.988948 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -31.091 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -47.237 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -551.206404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.206404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.647969 (E_RNA) where: Base-Base interactions energy: -391.526 where: short stacking energy: -154.450 Base-Backbone interact. energy: -0.442 local terms energy: -159.680456 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -31.455 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -42.715 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: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -541.174826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.174826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.298007 (E_RNA) where: Base-Base interactions energy: -392.289 where: short stacking energy: -154.001 Base-Backbone interact. energy: -0.500 local terms energy: -148.738364 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -532.486601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.486601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.528124 (E_RNA) where: Base-Base interactions energy: -383.810 where: short stacking energy: -150.802 Base-Backbone interact. energy: -0.002 local terms energy: -149.716383 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -488.550399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.550399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.218337 (E_RNA) where: Base-Base interactions energy: -364.547 where: short stacking energy: -132.850 Base-Backbone interact. energy: 0.041 local terms energy: -124.712950 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -477.440679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.440679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.681527 (E_RNA) where: Base-Base interactions energy: -356.789 where: short stacking energy: -129.803 Base-Backbone interact. energy: -1.529 local terms energy: -122.362747 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -33.484 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -478.541291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.541291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.491846 (E_RNA) where: Base-Base interactions energy: -362.417 where: short stacking energy: -140.503 Base-Backbone interact. energy: 0.049 local terms energy: -119.802188 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -472.377725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.377725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.773503 (E_RNA) where: Base-Base interactions energy: -345.095 where: short stacking energy: -135.072 Base-Backbone interact. energy: -1.605 local terms energy: -127.073733 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -34.442 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -418.812265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.812265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.009497 (E_RNA) where: Base-Base interactions energy: -310.706 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.381 local terms energy: -111.413189 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -16.136 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -573.132421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243386 (E_RNA) where: Base-Base interactions energy: -408.798 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.022 local terms energy: -164.423113 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -33.076 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -48.272 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -575.118789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.342318 (E_RNA) where: Base-Base interactions energy: -409.314 where: short stacking energy: -158.534 Base-Backbone interact. energy: -0.267 local terms energy: -165.762168 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -572.765119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.765119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.837560 (E_RNA) where: Base-Base interactions energy: -415.550 where: short stacking energy: -161.890 Base-Backbone interact. energy: -0.116 local terms energy: -157.171524 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: -45.295 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -553.957848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.957848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.115227 (E_RNA) where: Base-Base interactions energy: -398.222 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.281 local terms energy: -157.430062 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -46.156 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -539.471129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.471129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.724946 (E_RNA) where: Base-Base interactions energy: -390.785 where: short stacking energy: -153.309 Base-Backbone interact. energy: 0.082 local terms energy: -149.022519 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -45.260 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -494.972857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.972857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.639904 (E_RNA) where: Base-Base interactions energy: -363.999 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.934 local terms energy: -130.706531 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -36.510 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -487.980178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.980178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.375467 (E_RNA) where: Base-Base interactions energy: -358.221 where: short stacking energy: -141.248 Base-Backbone interact. energy: -0.566 local terms energy: -132.588792 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 3.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -482.137718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.137718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.818442 (E_RNA) where: Base-Base interactions energy: -354.065 where: short stacking energy: -121.597 Base-Backbone interact. energy: 1.320 local terms energy: -130.073216 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -28.633 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -481.539438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.539438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.800631 (E_RNA) where: Base-Base interactions energy: -345.575 where: short stacking energy: -126.590 Base-Backbone interact. energy: -1.209 local terms energy: -137.016450 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -36.879 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: 470 Temperature: 1.350000 Total energy: -409.580110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.580110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.131964 (E_RNA) where: Base-Base interactions energy: -293.984 where: short stacking energy: -101.367 Base-Backbone interact. energy: -0.205 local terms energy: -118.473973 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -24.224 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -29.239 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -567.763953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.763953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.921078 (E_RNA) where: Base-Base interactions energy: -408.143 where: short stacking energy: -166.311 Base-Backbone interact. energy: -0.003 local terms energy: -159.940386 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.157 (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: 8 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -558.632088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.632088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754997 (E_RNA) where: Base-Base interactions energy: -402.914 where: short stacking energy: -157.498 Base-Backbone interact. energy: -0.063 local terms energy: -155.777640 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -29.085 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -564.476329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.476329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.779846 (E_RNA) where: Base-Base interactions energy: -408.497 where: short stacking energy: -159.045 Base-Backbone interact. energy: -0.007 local terms energy: -156.275274 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -49.599 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -535.292074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.292074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.888655 (E_RNA) where: Base-Base interactions energy: -394.880 where: short stacking energy: -152.963 Base-Backbone interact. energy: -0.006 local terms energy: -141.003002 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -44.960 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -551.797211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.797211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.902673 (E_RNA) where: Base-Base interactions energy: -402.605 where: short stacking energy: -155.868 Base-Backbone interact. energy: -0.004 local terms energy: -149.293663 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -486.144956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.144956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.036824 (E_RNA) where: Base-Base interactions energy: -353.263 where: short stacking energy: -132.974 Base-Backbone interact. energy: -2.282 local terms energy: -133.491506 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -30.667 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 2.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -478.405850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.405850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.705891 (E_RNA) where: Base-Base interactions energy: -360.735 where: short stacking energy: -134.443 Base-Backbone interact. energy: -1.090 local terms energy: -118.880711 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -34.654 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -483.198213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.198213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.805568 (E_RNA) where: Base-Base interactions energy: -353.713 where: short stacking energy: -131.296 Base-Backbone interact. energy: -1.533 local terms energy: -131.559835 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -24.887 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -36.342 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: 4 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -479.223189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.223189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.448148 (E_RNA) where: Base-Base interactions energy: -357.248 where: short stacking energy: -136.849 Base-Backbone interact. energy: 0.679 local terms energy: -124.879693 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 2.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -392.381489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.381489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.315636 (E_RNA) where: Base-Base interactions energy: -289.814 where: short stacking energy: -106.468 Base-Backbone interact. energy: 1.659 local terms energy: -112.160634 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 7.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -567.283871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.283871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.515956 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -152.209 Base-Backbone interact. energy: -0.244 local terms energy: -161.573459 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -44.713 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: 472 Temperature: 0.950000 Total energy: -561.833688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.939892 (E_RNA) where: Base-Base interactions energy: -414.151 where: short stacking energy: -163.121 Base-Backbone interact. energy: -0.156 local terms energy: -148.111736 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -564.126283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.126283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.250140 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -157.865 Base-Backbone interact. energy: -0.063 local terms energy: -161.842377 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -49.490 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -543.176715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.381916 (E_RNA) where: Base-Base interactions energy: -389.540 where: short stacking energy: -152.033 Base-Backbone interact. energy: -0.096 local terms energy: -153.744990 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -28.315 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -46.744 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -545.416704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.460105 (E_RNA) where: Base-Base interactions energy: -398.753 where: short stacking energy: -160.426 Base-Backbone interact. energy: -0.011 local terms energy: -146.696479 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -49.371 Dist. restrs. and SS energy: 0.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -491.777500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.777500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.666758 (E_RNA) where: Base-Base interactions energy: -361.537 where: short stacking energy: -132.814 Base-Backbone interact. energy: -0.932 local terms energy: -130.198485 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -32.139 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: 7, replica: 3 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -493.990425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.990425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.103284 (E_RNA) where: Base-Base interactions energy: -363.259 where: short stacking energy: -137.118 Base-Backbone interact. energy: -1.069 local terms energy: -130.775055 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -36.316 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: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -486.710849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.710849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.974676 (E_RNA) where: Base-Base interactions energy: -362.463 where: short stacking energy: -128.522 Base-Backbone interact. energy: 0.718 local terms energy: -126.229613 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -34.604 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -478.867802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.867802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.607418 (E_RNA) where: Base-Base interactions energy: -337.651 where: short stacking energy: -128.397 Base-Backbone interact. energy: 0.898 local terms energy: -143.210567 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -403.122224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.122224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.347814 (E_RNA) where: Base-Base interactions energy: -287.710 where: short stacking energy: -104.816 Base-Backbone interact. energy: -0.804 local terms energy: -116.834421 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -572.062183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.062183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.223239 (E_RNA) where: Base-Base interactions energy: -413.142 where: short stacking energy: -163.049 Base-Backbone interact. energy: -0.221 local terms energy: -158.859890 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -47.162 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: 10 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -572.179671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.179671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.492517 (E_RNA) where: Base-Base interactions energy: -413.032 where: short stacking energy: -159.905 Base-Backbone interact. energy: 1.295 local terms energy: -160.755452 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -50.824 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -559.829102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.829102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020401 (E_RNA) where: Base-Base interactions energy: -403.556 where: short stacking energy: -154.287 Base-Backbone interact. energy: -0.001 local terms energy: -157.985430 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -555.296563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.296563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.460224 (E_RNA) where: Base-Base interactions energy: -405.395 where: short stacking energy: -160.594 Base-Backbone interact. energy: -0.240 local terms energy: -149.825601 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -49.529 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: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -539.750423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.750423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.948965 (E_RNA) where: Base-Base interactions energy: -396.545 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.215 local terms energy: -143.188489 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -28.274 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -46.028 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -511.146756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.146756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.761668 (E_RNA) where: Base-Base interactions energy: -371.398 where: short stacking energy: -133.909 Base-Backbone interact. energy: -1.460 local terms energy: -138.904398 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -28.305 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -38.635 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: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -497.501173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.501173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.001478 (E_RNA) where: Base-Base interactions energy: -371.606 where: short stacking energy: -137.519 Base-Backbone interact. energy: 1.021 local terms energy: -127.416800 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -37.274 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: 8, replica: 4 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -479.964054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.964054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.726488 (E_RNA) where: Base-Base interactions energy: -356.447 where: short stacking energy: -132.333 Base-Backbone interact. energy: -0.253 local terms energy: -124.284664 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -13.368 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -38.337 Dist. restrs. and SS energy: 0.762 (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: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -471.235389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.235389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.637030 (E_RNA) where: Base-Base interactions energy: -354.913 where: short stacking energy: -138.046 Base-Backbone interact. energy: 0.106 local terms energy: -117.829915 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.390 tors. eta vs tors. theta energy: -35.571 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -405.055738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.055738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.635262 (E_RNA) where: Base-Base interactions energy: -302.428 where: short stacking energy: -113.512 Base-Backbone interact. energy: 3.833 local terms energy: -109.039970 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 2.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -574.497323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.497323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.559496 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.060 local terms energy: -169.777230 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -25.777 tors. eta vs tors. theta energy: -49.247 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -563.518641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.518641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.609947 (E_RNA) where: Base-Base interactions energy: -406.302 where: short stacking energy: -155.709 Base-Backbone interact. energy: -0.916 local terms energy: -156.391721 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -42.216 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -553.975716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.975716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.116772 (E_RNA) where: Base-Base interactions energy: -402.553 where: short stacking energy: -158.323 Base-Backbone interact. energy: -0.002 local terms energy: -151.562218 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -48.204 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -562.784483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.784483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.332353 (E_RNA) where: Base-Base interactions energy: -410.699 where: short stacking energy: -166.050 Base-Backbone interact. energy: -0.002 local terms energy: -152.631061 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -47.947 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -542.025229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.025229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.216097 (E_RNA) where: Base-Base interactions energy: -394.007 where: short stacking energy: -155.728 Base-Backbone interact. energy: -0.382 local terms energy: -147.826534 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -513.056373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.056373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.501331 (E_RNA) where: Base-Base interactions energy: -374.282 where: short stacking energy: -137.301 Base-Backbone interact. energy: -1.520 local terms energy: -137.699226 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -479.465648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.465648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.125917 (E_RNA) where: Base-Base interactions energy: -343.941 where: short stacking energy: -132.845 Base-Backbone interact. energy: 1.927 local terms energy: -140.112036 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -30.818 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -492.875736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.875736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.894196 (E_RNA) where: Base-Base interactions energy: -360.441 where: short stacking energy: -142.857 Base-Backbone interact. energy: -0.927 local terms energy: -132.526314 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -473.626501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.626501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.750248 (E_RNA) where: Base-Base interactions energy: -351.319 where: short stacking energy: -130.700 Base-Backbone interact. energy: 4.343 local terms energy: -127.773881 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -398.995843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.995843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.166994 (E_RNA) where: Base-Base interactions energy: -299.542 where: short stacking energy: -120.131 Base-Backbone interact. energy: 0.062 local terms energy: -106.686977 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -30.470 Dist. restrs. and SS energy: 7.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -582.426562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.426562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.471924 (E_RNA) where: Base-Base interactions energy: -413.675 where: short stacking energy: -163.683 Base-Backbone interact. energy: -0.003 local terms energy: -168.793985 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -569.702964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.702964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.783984 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -162.587 Base-Backbone interact. energy: -0.002 local terms energy: -159.170510 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -50.754 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: 8 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -554.117857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.117857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.696327 (E_RNA) where: Base-Base interactions energy: -398.164 where: short stacking energy: -152.999 Base-Backbone interact. energy: -0.343 local terms energy: -156.188628 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -43.963 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -558.795386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.795386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.561255 (E_RNA) where: Base-Base interactions energy: -404.793 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.284 local terms energy: -154.484780 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -49.284 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: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -534.292892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.292892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.756825 (E_RNA) where: Base-Base interactions energy: -384.481 where: short stacking energy: -148.128 Base-Backbone interact. energy: -0.042 local terms energy: -150.233401 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -483.028207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.028207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.363843 (E_RNA) where: Base-Base interactions energy: -352.405 where: short stacking energy: -134.637 Base-Backbone interact. energy: -0.161 local terms energy: -132.076394 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -494.480651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.480651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.907620 (E_RNA) where: Base-Base interactions energy: -348.814 where: short stacking energy: -130.400 Base-Backbone interact. energy: 0.428 local terms energy: -147.521907 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 1.427 (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: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -494.422817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.422817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.195590 (E_RNA) where: Base-Base interactions energy: -377.452 where: short stacking energy: -143.685 Base-Backbone interact. energy: 0.457 local terms energy: -119.200417 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -473.056391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.056391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.239469 (E_RNA) where: Base-Base interactions energy: -353.154 where: short stacking energy: -128.774 Base-Backbone interact. energy: -0.251 local terms energy: -120.833812 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -35.950 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -404.733057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.733057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.142635 (E_RNA) where: Base-Base interactions energy: -304.923 where: short stacking energy: -118.768 Base-Backbone interact. energy: 6.289 local terms energy: -110.508482 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -27.442 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: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -576.817662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.858274 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.006 local terms energy: -154.197726 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -47.909 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -558.381535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.381535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860298 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -161.613 Base-Backbone interact. energy: -1.070 local terms energy: -149.495801 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -20.049 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -554.386544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.386544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.485274 (E_RNA) where: Base-Base interactions energy: -401.880 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.556 local terms energy: -152.048817 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -42.214 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -548.473982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.473982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.389760 (E_RNA) where: Base-Base interactions energy: -399.274 where: short stacking energy: -155.925 Base-Backbone interact. energy: -0.462 local terms energy: -149.654091 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -45.363 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: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -527.700278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.700278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.982474 (E_RNA) where: Base-Base interactions energy: -382.774 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.142 local terms energy: -145.066790 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -45.328 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -501.172895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.172895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.898245 (E_RNA) where: Base-Base interactions energy: -358.205 where: short stacking energy: -137.335 Base-Backbone interact. energy: 1.853 local terms energy: -146.546681 where: bonds (distance) C4'-P energy: -28.176 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.227 tors. eta vs tors. theta energy: -34.106 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: 7, replica: 7 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -496.657850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.657850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.848150 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -134.849 Base-Backbone interact. energy: 2.038 local terms energy: -135.010402 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -39.624 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: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -456.089994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.089994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.491233 (E_RNA) where: Base-Base interactions energy: -337.078 where: short stacking energy: -126.542 Base-Backbone interact. energy: 0.765 local terms energy: -121.177838 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -35.296 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: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -467.563128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.563128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.346931 (E_RNA) where: Base-Base interactions energy: -345.859 where: short stacking energy: -128.457 Base-Backbone interact. energy: 0.396 local terms energy: -122.884009 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -33.832 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: 10, replica: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -407.145775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.145775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.471948 (E_RNA) where: Base-Base interactions energy: -303.395 where: short stacking energy: -116.880 Base-Backbone interact. energy: -1.095 local terms energy: -106.982199 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -11.679 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -25.690 Dist. restrs. and SS energy: 4.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -575.964411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.964411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.087122 (E_RNA) where: Base-Base interactions energy: -409.879 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.036 local terms energy: -166.172532 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -571.036649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.036649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.325721 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -162.998 Base-Backbone interact. energy: -0.001 local terms energy: -161.585811 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -554.365150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.365150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.539126 (E_RNA) where: Base-Base interactions energy: -403.194 where: short stacking energy: -153.111 Base-Backbone interact. energy: -0.425 local terms energy: -150.919868 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -44.704 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -540.168985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.441113 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -151.283 Base-Backbone interact. energy: -0.101 local terms energy: -142.876966 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -47.254 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -550.013652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.013652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.186950 (E_RNA) where: Base-Base interactions energy: -399.344 where: short stacking energy: -161.738 Base-Backbone interact. energy: -0.166 local terms energy: -150.677304 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -24.398 tors. eta vs tors. theta energy: -46.354 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -481.229377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.229377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.611167 (E_RNA) where: Base-Base interactions energy: -344.357 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.533 local terms energy: -138.720652 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -27.425 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 2.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -489.561786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.561786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.833149 (E_RNA) where: Base-Base interactions energy: -352.920 where: short stacking energy: -141.037 Base-Backbone interact. energy: -0.880 local terms energy: -139.032850 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 3.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -461.722789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.722789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.191226 (E_RNA) where: Base-Base interactions energy: -345.771 where: short stacking energy: -126.991 Base-Backbone interact. energy: -0.338 local terms energy: -123.082014 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -13.504 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 7.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -476.163400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.163400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.302269 (E_RNA) where: Base-Base interactions energy: -347.268 where: short stacking energy: -124.827 Base-Backbone interact. energy: 2.387 local terms energy: -132.421000 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -369.057629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.057629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.408845 (E_RNA) where: Base-Base interactions energy: -266.413 where: short stacking energy: -103.120 Base-Backbone interact. energy: 0.037 local terms energy: -108.032916 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 5.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -577.749546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.269744 (E_RNA) where: Base-Base interactions energy: -413.145 where: short stacking energy: -167.526 Base-Backbone interact. energy: -0.007 local terms energy: -165.117864 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -48.729 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: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -579.806352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.806352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.952195 (E_RNA) where: Base-Base interactions energy: -415.906 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.001 local terms energy: -164.485463 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -555.677414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.677414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.959801 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -150.011 Base-Backbone interact. energy: 0.149 local terms energy: -163.634712 where: bonds (distance) C4'-P energy: -28.827 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -541.402742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.402742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.666825 (E_RNA) where: Base-Base interactions energy: -392.698 where: short stacking energy: -157.182 Base-Backbone interact. energy: -0.457 local terms energy: -148.512467 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -44.100 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: 5, replica: 7 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -504.858728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.858728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.602587 (E_RNA) where: Base-Base interactions energy: -365.092 where: short stacking energy: -137.001 Base-Backbone interact. energy: -1.525 local terms energy: -139.985461 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -38.344 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: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -539.080258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.080258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.419972 (E_RNA) where: Base-Base interactions energy: -393.555 where: short stacking energy: -155.657 Base-Backbone interact. energy: -0.056 local terms energy: -145.853607 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.717 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -475.443782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.443782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.874240 (E_RNA) where: Base-Base interactions energy: -349.492 where: short stacking energy: -132.660 Base-Backbone interact. energy: 0.640 local terms energy: -129.022424 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -40.020 Dist. restrs. and SS energy: 2.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -473.026003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.026003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.386368 (E_RNA) where: Base-Base interactions energy: -354.104 where: short stacking energy: -124.719 Base-Backbone interact. energy: 0.608 local terms energy: -123.192234 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -33.246 Dist. restrs. and SS energy: 3.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -464.280354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.280354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.035370 (E_RNA) where: Base-Base interactions energy: -348.098 where: short stacking energy: -127.365 Base-Backbone interact. energy: -0.104 local terms energy: -116.833486 where: bonds (distance) C4'-P energy: -10.654 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -381.942445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.942445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.502834 (E_RNA) where: Base-Base interactions energy: -289.994 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.847 local terms energy: -94.745265 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -24.849 Dist. restrs. and SS energy: 3.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -579.403509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.403509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.601734 (E_RNA) where: Base-Base interactions energy: -420.317 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.106 local terms energy: -159.178644 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -47.614 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -573.580812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.580812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.623758 (E_RNA) where: Base-Base interactions energy: -422.468 where: short stacking energy: -169.280 Base-Backbone interact. energy: -0.016 local terms energy: -151.139837 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -50.846 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: 479 Temperature: 1.000000 Total energy: -567.630481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.630481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.767527 (E_RNA) where: Base-Base interactions energy: -409.800 where: short stacking energy: -158.962 Base-Backbone interact. energy: -0.027 local terms energy: -157.940267 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -535.671598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.671598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.128195 (E_RNA) where: Base-Base interactions energy: -379.513 where: short stacking energy: -140.286 Base-Backbone interact. energy: -0.219 local terms energy: -156.490494 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -42.570 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -517.682823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.682823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.025830 (E_RNA) where: Base-Base interactions energy: -393.498 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.475 local terms energy: -124.053555 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -33.157 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -538.573486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.573486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.921165 (E_RNA) where: Base-Base interactions energy: -395.400 where: short stacking energy: -153.413 Base-Backbone interact. energy: -0.001 local terms energy: -144.816254 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -46.796 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -485.543459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.543459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.004169 (E_RNA) where: Base-Base interactions energy: -344.025 where: short stacking energy: -132.593 Base-Backbone interact. energy: -0.484 local terms energy: -142.494991 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -34.203 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -39.519 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -468.737010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.737010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.280513 (E_RNA) where: Base-Base interactions energy: -348.882 where: short stacking energy: -122.181 Base-Backbone interact. energy: 2.557 local terms energy: -125.515979 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.561 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -485.354717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.354717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.933451 (E_RNA) where: Base-Base interactions energy: -382.504 where: short stacking energy: -137.698 Base-Backbone interact. energy: 0.020 local terms energy: -103.448870 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -13.447 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -379.851449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.851449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.911069 (E_RNA) where: Base-Base interactions energy: -273.977 where: short stacking energy: -102.251 Base-Backbone interact. energy: -0.497 local terms energy: -111.437319 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.916 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -24.582 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: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -575.433739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.433739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.970133 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -167.272 Base-Backbone interact. energy: 0.382 local terms energy: -161.400194 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -48.819 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -568.405204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.405204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.486823 (E_RNA) where: Base-Base interactions energy: -405.738 where: short stacking energy: -159.613 Base-Backbone interact. energy: -0.004 local terms energy: -162.745307 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -49.497 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: 8 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -548.722263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.722263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.000023 (E_RNA) where: Base-Base interactions energy: -407.262 where: short stacking energy: -154.862 Base-Backbone interact. energy: -0.582 local terms energy: -141.155866 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -43.532 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -549.086698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.086698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.642105 (E_RNA) where: Base-Base interactions energy: -396.471 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.003 local terms energy: -153.167590 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -548.899051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.899051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.339309 (E_RNA) where: Base-Base interactions energy: -396.445 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.290 local terms energy: -152.854059 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -46.443 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -499.357452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.357452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.024382 (E_RNA) where: Base-Base interactions energy: -359.340 where: short stacking energy: -124.970 Base-Backbone interact. energy: -1.193 local terms energy: -139.491479 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -503.417525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.417525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.718356 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -141.777 Base-Backbone interact. energy: -0.662 local terms energy: -136.409361 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -482.843294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.843294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.254574 (E_RNA) where: Base-Base interactions energy: -351.733 where: short stacking energy: -134.079 Base-Backbone interact. energy: 1.023 local terms energy: -133.544366 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -36.425 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: 9, replica: 3 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -470.863354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.863354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.725700 (E_RNA) where: Base-Base interactions energy: -360.533 where: short stacking energy: -129.810 Base-Backbone interact. energy: -0.058 local terms energy: -111.134487 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.862 (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: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -387.872839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.872839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.354334 (E_RNA) where: Base-Base interactions energy: -284.111 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.955 local terms energy: -107.287809 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 4.481 (S_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: 481 Temperature: 0.900000 Total energy: -576.804700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.804700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.018624 (E_RNA) where: Base-Base interactions energy: -410.303 where: short stacking energy: -161.484 Base-Backbone interact. energy: -0.005 local terms energy: -166.711132 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -27.623 tors. eta vs tors. theta energy: -47.171 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: 481 Temperature: 0.950000 Total energy: -551.440458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.440458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972324 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -150.000 Base-Backbone interact. energy: -0.068 local terms energy: -157.970115 where: bonds (distance) C4'-P energy: -34.112 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -26.164 tors. eta vs tors. theta energy: -41.138 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: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -558.668517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.668517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.847330 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.003 local terms energy: -157.112370 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -48.567 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -562.948595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.948595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.230384 (E_RNA) where: Base-Base interactions energy: -408.636 where: short stacking energy: -162.837 Base-Backbone interact. energy: -0.004 local terms energy: -154.589761 where: bonds (distance) C4'-P energy: -23.881 bonds (distance) P-C4' energy: -27.385 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -552.798451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.798451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.054478 (E_RNA) where: Base-Base interactions energy: -401.148 where: short stacking energy: -161.712 Base-Backbone interact. energy: -0.001 local terms energy: -151.905425 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -49.742 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -512.794792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.794792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.042051 (E_RNA) where: Base-Base interactions energy: -369.073 where: short stacking energy: -140.086 Base-Backbone interact. energy: -0.740 local terms energy: -143.228642 where: bonds (distance) C4'-P energy: -25.299 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -498.803842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.803842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.320361 (E_RNA) where: Base-Base interactions energy: -373.092 where: short stacking energy: -144.737 Base-Backbone interact. energy: -0.130 local terms energy: -127.098160 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -39.917 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -476.757052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.757052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.552959 (E_RNA) where: Base-Base interactions energy: -360.717 where: short stacking energy: -132.452 Base-Backbone interact. energy: 2.107 local terms energy: -124.390278 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 4.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.448 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -471.542112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.542112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.762080 (E_RNA) where: Base-Base interactions energy: -354.614 where: short stacking energy: -122.597 Base-Backbone interact. energy: 4.181 local terms energy: -121.329311 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -32.423 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: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -374.087496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.087496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.182343 (E_RNA) where: Base-Base interactions energy: -277.322 where: short stacking energy: -107.478 Base-Backbone interact. energy: 3.825 local terms energy: -109.685031 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 9.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -583.979315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.979315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.024504 (E_RNA) where: Base-Base interactions energy: -414.521 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.013 local terms energy: -169.490677 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -50.678 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -561.493829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.493829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.608497 (E_RNA) where: Base-Base interactions energy: -406.454 where: short stacking energy: -153.904 Base-Backbone interact. energy: -0.469 local terms energy: -154.685071 where: bonds (distance) C4'-P energy: -30.805 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -577.580243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.580243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.630938 (E_RNA) where: Base-Base interactions energy: -423.365 where: short stacking energy: -171.509 Base-Backbone interact. energy: -0.024 local terms energy: -154.242166 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -47.314 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -558.952926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.952926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.348133 (E_RNA) where: Base-Base interactions energy: -402.251 where: short stacking energy: -156.761 Base-Backbone interact. energy: -0.002 local terms energy: -157.095243 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -541.711095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.711095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.003876 (E_RNA) where: Base-Base interactions energy: -391.109 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.008 local terms energy: -150.887656 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -46.153 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -503.632021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.632021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.613568 (E_RNA) where: Base-Base interactions energy: -371.876 where: short stacking energy: -135.758 Base-Backbone interact. energy: -1.345 local terms energy: -131.392344 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -30.261 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -489.430863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.430863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.247635 (E_RNA) where: Base-Base interactions energy: -357.849 where: short stacking energy: -124.715 Base-Backbone interact. energy: -0.023 local terms energy: -133.569568 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -472.430242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.430242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.571196 (E_RNA) where: Base-Base interactions energy: -341.253 where: short stacking energy: -132.860 Base-Backbone interact. energy: -1.027 local terms energy: -132.290911 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -36.498 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: 9, replica: 3 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -484.196867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.196867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.933314 (E_RNA) where: Base-Base interactions energy: -367.697 where: short stacking energy: -136.842 Base-Backbone interact. energy: -0.263 local terms energy: -117.973473 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -37.452 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: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -381.427427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.427427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.315643 (E_RNA) where: Base-Base interactions energy: -272.251 where: short stacking energy: -95.329 Base-Backbone interact. energy: -2.248 local terms energy: -111.816110 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 4.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -577.906672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.906672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.351033 (E_RNA) where: Base-Base interactions energy: -412.628 where: short stacking energy: -162.427 Base-Backbone interact. energy: -0.083 local terms energy: -165.640187 where: bonds (distance) C4'-P energy: -29.608 bonds (distance) P-C4' energy: -31.994 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -566.018608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.018608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.255387 (E_RNA) where: Base-Base interactions energy: -413.311 where: short stacking energy: -161.754 Base-Backbone interact. energy: -0.002 local terms energy: -152.941931 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -26.483 tors. eta vs tors. theta energy: -46.742 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: 483 Temperature: 1.000000 Total energy: -549.536536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.536536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.677736 (E_RNA) where: Base-Base interactions energy: -405.746 where: short stacking energy: -158.569 Base-Backbone interact. energy: -0.577 local terms energy: -143.355034 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -564.021545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.021545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.670304 (E_RNA) where: Base-Base interactions energy: -401.875 where: short stacking energy: -159.502 Base-Backbone interact. energy: -0.011 local terms energy: -162.973758 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -48.783 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -543.659195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.659195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.902679 (E_RNA) where: Base-Base interactions energy: -395.892 where: short stacking energy: -152.065 Base-Backbone interact. energy: -0.487 local terms energy: -147.523192 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -486.988920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.988920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905234 (E_RNA) where: Base-Base interactions energy: -343.005 where: short stacking energy: -132.957 Base-Backbone interact. energy: 0.353 local terms energy: -147.708339 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -34.403 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -37.376 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -506.216489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.216489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.278710 (E_RNA) where: Base-Base interactions energy: -371.991 where: short stacking energy: -137.639 Base-Backbone interact. energy: 0.015 local terms energy: -135.301801 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -36.650 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: 8, replica: 7 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -465.541544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.541544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.551018 (E_RNA) where: Base-Base interactions energy: -340.712 where: short stacking energy: -121.207 Base-Backbone interact. energy: 0.239 local terms energy: -128.077603 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 3.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -466.760002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.760002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.245247 (E_RNA) where: Base-Base interactions energy: -344.150 where: short stacking energy: -135.813 Base-Backbone interact. energy: -0.344 local terms energy: -126.751602 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -31.036 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: 483 Temperature: 1.350000 Total energy: -383.018154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.018154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.064261 (E_RNA) where: Base-Base interactions energy: -288.319 where: short stacking energy: -116.692 Base-Backbone interact. energy: 2.846 local terms energy: -109.591885 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 12.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -574.597355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.597355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.758443 (E_RNA) where: Base-Base interactions energy: -413.545 where: short stacking energy: -164.954 Base-Backbone interact. energy: -0.168 local terms energy: -161.045226 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -561.062402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.062402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.294968 (E_RNA) where: Base-Base interactions energy: -405.637 where: short stacking energy: -158.597 Base-Backbone interact. energy: -0.002 local terms energy: -156.244791 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -46.980 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -565.556151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.556151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.191011 (E_RNA) where: Base-Base interactions energy: -415.022 where: short stacking energy: -164.352 Base-Backbone interact. energy: -0.003 local terms energy: -151.165953 where: bonds (distance) C4'-P energy: -27.047 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -541.735721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.921361 (E_RNA) where: Base-Base interactions energy: -390.196 where: short stacking energy: -154.920 Base-Backbone interact. energy: -0.122 local terms energy: -151.602891 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -30.795 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -547.794283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.794283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.195362 (E_RNA) where: Base-Base interactions energy: -399.314 where: short stacking energy: -163.080 Base-Backbone interact. energy: -0.029 local terms energy: -148.852274 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -49.045 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -512.262700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.262700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.184062 (E_RNA) where: Base-Base interactions energy: -378.231 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.464 local terms energy: -134.488754 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.921 (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: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -485.023736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.023736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.175009 (E_RNA) where: Base-Base interactions energy: -349.416 where: short stacking energy: -134.912 Base-Backbone interact. energy: -1.119 local terms energy: -136.640166 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -33.792 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -476.354730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.354730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.200698 (E_RNA) where: Base-Base interactions energy: -359.579 where: short stacking energy: -135.971 Base-Backbone interact. energy: 2.576 local terms energy: -123.197654 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 3.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -476.572914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.572914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.191924 (E_RNA) where: Base-Base interactions energy: -352.448 where: short stacking energy: -132.415 Base-Backbone interact. energy: -1.910 local terms energy: -122.833684 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -365.216755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.216755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.837443 (E_RNA) where: Base-Base interactions energy: -276.159 where: short stacking energy: -99.221 Base-Backbone interact. energy: 1.837 local terms energy: -96.515532 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -20.673 Dist. restrs. and SS energy: 5.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -576.595795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.595795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.195343 (E_RNA) where: Base-Base interactions energy: -414.762 where: short stacking energy: -170.176 Base-Backbone interact. energy: -0.204 local terms energy: -162.229656 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.507 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: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -569.617746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.617746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.690733 (E_RNA) where: Base-Base interactions energy: -419.863 where: short stacking energy: -163.342 Base-Backbone interact. energy: -0.049 local terms energy: -149.778352 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -569.387851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.567532 (E_RNA) where: Base-Base interactions energy: -411.420 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.001 local terms energy: -158.146894 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -31.443 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -45.273 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -550.168206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.168206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.300184 (E_RNA) where: Base-Base interactions energy: -390.382 where: short stacking energy: -152.464 Base-Backbone interact. energy: -0.017 local terms energy: -160.231965 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -46.689 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -540.363757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.363757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.481861 (E_RNA) where: Base-Base interactions energy: -394.478 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.584 local terms energy: -145.420100 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -29.124 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -44.911 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -481.693327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.811655 (E_RNA) where: Base-Base interactions energy: -356.524 where: short stacking energy: -133.842 Base-Backbone interact. energy: -0.741 local terms energy: -128.299503 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -479.657710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.657710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.949411 (E_RNA) where: Base-Base interactions energy: -359.495 where: short stacking energy: -135.919 Base-Backbone interact. energy: 0.490 local terms energy: -122.945065 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -27.895 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -33.023 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -472.408688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.408688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.922374 (E_RNA) where: Base-Base interactions energy: -347.133 where: short stacking energy: -132.441 Base-Backbone interact. energy: -0.303 local terms energy: -125.485812 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -35.223 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: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -455.576835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.576835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.069026 (E_RNA) where: Base-Base interactions energy: -343.069 where: short stacking energy: -119.113 Base-Backbone interact. energy: 1.307 local terms energy: -115.307686 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -27.297 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -36.088 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: 10, replica: 1 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -367.176010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.176010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.296312 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -105.315 Base-Backbone interact. energy: 0.708 local terms energy: -119.426549 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -24.345 Dist. restrs. and SS energy: 11.120 (S_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: -585.990491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.387831 (E_RNA) where: Base-Base interactions energy: -416.851 where: short stacking energy: -169.986 Base-Backbone interact. energy: -0.013 local terms energy: -169.524389 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -52.720 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: 486 Temperature: 0.950000 Total energy: -559.237514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.237514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.462883 (E_RNA) where: Base-Base interactions energy: -400.559 where: short stacking energy: -158.003 Base-Backbone interact. energy: -0.009 local terms energy: -158.894811 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -30.421 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -46.651 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: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -551.674460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.674460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.841768 (E_RNA) where: Base-Base interactions energy: -394.983 where: short stacking energy: -148.931 Base-Backbone interact. energy: 1.920 local terms energy: -158.778734 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -46.718 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: 5 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -561.440052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.440052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.697511 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -161.146 Base-Backbone interact. energy: -1.129 local terms energy: -155.167839 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -50.759 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: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -537.938876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.938876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206763 (E_RNA) where: Base-Base interactions energy: -393.762 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.290 local terms energy: -144.154626 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -45.274 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -493.194437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.194437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.231813 (E_RNA) where: Base-Base interactions energy: -368.625 where: short stacking energy: -136.694 Base-Backbone interact. energy: -0.111 local terms energy: -125.878797 where: bonds (distance) C4'-P energy: -10.296 bonds (distance) P-C4' energy: -29.610 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -473.524897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.524897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.460302 (E_RNA) where: Base-Base interactions energy: -340.030 where: short stacking energy: -127.799 Base-Backbone interact. energy: -0.258 local terms energy: -134.172764 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -462.133097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.133097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.577156 (E_RNA) where: Base-Base interactions energy: -325.073 where: short stacking energy: -118.435 Base-Backbone interact. energy: -0.613 local terms energy: -141.891640 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 5.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -484.189769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.189769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.135227 (E_RNA) where: Base-Base interactions energy: -351.729 where: short stacking energy: -130.201 Base-Backbone interact. energy: 1.822 local terms energy: -135.228003 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -35.338 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: 10, replica: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -345.430569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.430569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.252285 (E_RNA) where: Base-Base interactions energy: -259.596 where: short stacking energy: -103.334 Base-Backbone interact. energy: -0.842 local terms energy: -102.813855 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 17.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -580.808775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.808775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.954580 (E_RNA) where: Base-Base interactions energy: -418.881 where: short stacking energy: -163.594 Base-Backbone interact. energy: -0.004 local terms energy: -162.069431 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -49.294 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: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -559.369852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.369852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.468273 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -161.742 Base-Backbone interact. energy: -0.001 local terms energy: -156.100669 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -46.283 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -559.052910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.052910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.130115 (E_RNA) where: Base-Base interactions energy: -412.105 where: short stacking energy: -158.767 Base-Backbone interact. energy: -0.002 local terms energy: -147.022965 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -29.258 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -543.634153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.634153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813599 (E_RNA) where: Base-Base interactions energy: -385.803 where: short stacking energy: -148.568 Base-Backbone interact. energy: -0.001 local terms energy: -158.010271 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -46.712 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: 487 Temperature: 1.100000 Total energy: -558.634517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.634517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.917368 (E_RNA) where: Base-Base interactions energy: -410.242 where: short stacking energy: -159.737 Base-Backbone interact. energy: -0.560 local terms energy: -148.115000 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -48.553 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: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -494.867363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.867363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.148394 (E_RNA) where: Base-Base interactions energy: -364.873 where: short stacking energy: -135.761 Base-Backbone interact. energy: 0.420 local terms energy: -130.939949 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.281 (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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -496.410364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.410364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.778602 (E_RNA) where: Base-Base interactions energy: -360.615 where: short stacking energy: -131.549 Base-Backbone interact. energy: 1.484 local terms energy: -137.647171 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -485.353310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.353310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.954876 (E_RNA) where: Base-Base interactions energy: -354.373 where: short stacking energy: -136.341 Base-Backbone interact. energy: 1.991 local terms energy: -133.572827 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -35.195 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: 9, replica: 7 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -462.302886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.302886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.954082 (E_RNA) where: Base-Base interactions energy: -338.048 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.186 local terms energy: -126.720625 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -345.285430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.285430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.828197 (E_RNA) where: Base-Base interactions energy: -257.403 where: short stacking energy: -96.641 Base-Backbone interact. energy: 1.961 local terms energy: -105.385626 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -16.591 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 15.543 (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/BAG1-1e3164d5_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -587.392898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.392898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.719942 (E_RNA) where: Base-Base interactions energy: -415.555 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.486 local terms energy: -171.679481 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -31.652 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -27.509 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -569.241983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.370163 (E_RNA) where: Base-Base interactions energy: -415.559 where: short stacking energy: -166.646 Base-Backbone interact. energy: -0.037 local terms energy: -154.277679 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.736 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -566.387780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.387780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.520367 (E_RNA) where: Base-Base interactions energy: -413.990 where: short stacking energy: -159.603 Base-Backbone interact. energy: -0.586 local terms energy: -151.944531 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -48.646 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: 488 Temperature: 1.050000 Total energy: -551.678276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.678276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871622 (E_RNA) where: Base-Base interactions energy: -411.748 where: short stacking energy: -165.397 Base-Backbone interact. energy: -0.005 local terms energy: -140.118399 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -47.545 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -554.472881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.472881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.503610 (E_RNA) where: Base-Base interactions energy: -396.438 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.263 local terms energy: -159.091010 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -31.953 flat angles C4'-P-C4' energy: -34.600 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -46.304 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -492.521480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.521480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.396740 (E_RNA) where: Base-Base interactions energy: -360.652 where: short stacking energy: -133.633 Base-Backbone interact. energy: -1.493 local terms energy: -131.250898 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -34.417 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: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -486.063403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.063403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.753794 (E_RNA) where: Base-Base interactions energy: -352.018 where: short stacking energy: -134.873 Base-Backbone interact. energy: 1.073 local terms energy: -135.808406 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -29.392 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -36.695 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: 3 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -490.208116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.208116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.725549 (E_RNA) where: Base-Base interactions energy: -356.184 where: short stacking energy: -130.589 Base-Backbone interact. energy: -1.606 local terms energy: -132.936209 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -37.649 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: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -447.418536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.418536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.521693 (E_RNA) where: Base-Base interactions energy: -324.537 where: short stacking energy: -120.366 Base-Backbone interact. energy: -1.923 local terms energy: -123.062161 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -34.156 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: 10, replica: 1 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -339.124853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.313119 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -94.161 Base-Backbone interact. energy: 0.061 local terms energy: -93.886689 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -21.445 Dist. restrs. and SS energy: 10.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)